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Analogs

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Popular Name: (4R)-4-ethyl-1-[(5-methylpyrazin-2-yl)methyl]-1,5-diazocane (4R)-4-ethyl-1-[(5-methylpyrazin…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.55 3.87 -37.68 2 4 1 46 249.382 3 ↓
Lo Low (pH 4.5-6) 1.55 5.27 -107.58 3 4 2 47 250.39 3 ↓

Analogs

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Popular Name: (4S)-4-ethyl-1-[(5-methylpyrazin-2-yl)methyl]-1,5-diazocane (4S)-4-ethyl-1-[(5-methylpyrazin…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.55 5.42 -34.9 2 4 1 46 249.382 3 ↓
Lo Low (pH 4.5-6) 1.55 6.16 -105.04 3 4 2 47 250.39 3 ↓

Analogs

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Popular Name: (4R,6S)-4-ethyl-6-methyl-1-[(5-methylpyrazin-2-yl)methyl]-1,5-diazocane (4R,6S)-4-ethyl-6-methyl-1-[(5-m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.88 5.56 -32.47 2 4 1 46 263.409 3 ↓
Lo Low (pH 4.5-6) 1.88 6.29 -103.16 3 4 2 47 264.417 3 ↓

Analogs

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Popular Name: (4S,6S)-4-ethyl-6-methyl-1-[(5-methylpyrazin-2-yl)methyl]-1,5-diazocane (4S,6S)-4-ethyl-6-methyl-1-[(5-m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.88 4.58 -34.75 2 4 1 46 263.409 3 ↓
Lo Low (pH 4.5-6) 1.88 5.98 -105.41 3 4 2 47 264.417 3 ↓

Analogs

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Popular Name: (3R,6R)-6-ethyl-3-methyl-1-[(5-methylpyrazin-2-yl)methyl]-1,5-diazocane (3R,6R)-6-ethyl-3-methyl-1-[(5-m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.02 4.67 -32.32 2 4 1 46 263.409 3 ↓
Lo Low (pH 4.5-6) 2.02 6.18 -106.3 3 4 2 47 264.417 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6S)-6-ethyl-3-methyl-1-[(5-methylpyrazin-2-yl)methyl]-1,5-diazocane (3R,6S)-6-ethyl-3-methyl-1-[(5-m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.02 5.46 -34.04 2 4 1 46 263.409 3 ↓
Lo Low (pH 4.5-6) 2.02 6.19 -104.35 3 4 2 47 264.417 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,6R)-4,6-dimethyl-1-[(5-methylpyrazin-2-yl)methyl]-1,5-diazocane (4S,6R)-4,6-dimethyl-1-[(5-methy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.34 3.86 -31.6 2 4 1 46 249.382 2 ↓
Lo Low (pH 4.5-6) 1.34 5.35 -103.33 3 4 2 47 250.39 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,6R)-4,6-dimethyl-1-[(5-methylpyrazin-2-yl)methyl]-1,5-diazocane (4R,6R)-4,6-dimethyl-1-[(5-methy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.34 3.7 -35.48 2 4 1 46 249.382 2 ↓
Lo Low (pH 4.5-6) 1.34 5.11 -105.18 3 4 2 47 250.39 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,6S)-4,6-dimethyl-1-[(5-methylpyrazin-2-yl)methyl]-1,5-diazocane (4S,6S)-4,6-dimethyl-1-[(5-methy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.34 3.72 -35.13 2 4 1 46 249.382 2 ↓
Lo Low (pH 4.5-6) 1.34 5.12 -104.4 3 4 2 47 250.39 2 ↓

Analogs

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Popular Name: (3S,6S)-3,6-dimethyl-1-[(5-methylpyrazin-2-yl)methyl]-1,5-diazocane (3S,6S)-3,6-dimethyl-1-[(5-methy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.49 4.3 -34.01 2 4 1 46 249.382 2 ↓
Lo Low (pH 4.5-6) 1.49 5.88 -107.25 3 4 2 47 250.39 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R)-3,6-dimethyl-1-[(5-methylpyrazin-2-yl)methyl]-1,5-diazocane (3S,6R)-3,6-dimethyl-1-[(5-methy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.49 3.79 -35.59 2 4 1 46 249.382 2 ↓
Lo Low (pH 4.5-6) 1.49 5.18 -104.66 3 4 2 47 250.39 2 ↓

Analogs

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Popular Name: (3S)-3-methyl-1-[(5-methylpyrazin-2-yl)methyl]-1,5-diazocane (3S)-3-methyl-1-[(5-methylpyrazi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.81 2.6 -41.49 2 4 1 46 235.355 2 ↓
Lo Low (pH 4.5-6) 0.81 4.74 -110.82 3 4 2 47 236.363 2 ↓

Analogs

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Popular Name: (3R)-3-methyl-1-[(5-methylpyrazin-2-yl)methyl]-1,5-diazocane (3R)-3-methyl-1-[(5-methylpyrazi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.81 3.99 -36.02 2 4 1 46 235.355 2 ↓
Lo Low (pH 4.5-6) 0.81 4.72 -104.64 3 4 2 47 236.363 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,7R)-3,7-dimethyl-1-[(5-methylpyrazin-2-yl)methyl]-1,5-diazocane (3S,7R)-3,7-dimethyl-1-[(5-methy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.28 3.15 -42.13 2 4 1 46 249.382 2 ↓
Lo Low (pH 4.5-6) 1.28 5.3 -111.96 3 4 2 47 250.39 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,7S)-3,7-dimethyl-1-[(5-methylpyrazin-2-yl)methyl]-1,5-diazocane (3S,7S)-3,7-dimethyl-1-[(5-methy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.28 4.26 -36.15 2 4 1 46 249.382 2 ↓
Lo Low (pH 4.5-6) 1.28 5.82 -109.13 3 4 2 47 250.39 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,7R)-3,7-dimethyl-1-[(5-methylpyrazin-2-yl)methyl]-1,5-diazocane (3R,7R)-3,7-dimethyl-1-[(5-methy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.28 4.11 -36.02 2 4 1 46 249.382 2 ↓
Lo Low (pH 4.5-6) 1.28 5.66 -107.97 3 4 2 47 250.39 2 ↓

Analogs

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Popular Name: 1-[(5-methylpyrazin-2-yl)methyl]-1,5-diazocane 1-[(5-methylpyrazin-2-yl)methyl]…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.33 3.02 -36.1 2 4 1 46 221.328 2 ↓
Lo Low (pH 4.5-6) 0.33 4.58 -107.22 3 4 2 47 222.336 2 ↓

Analogs

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Popular Name: (4R)-1-[(1S)-1-cyclohexylethyl]-4-ethyl-1,5-diazocane (4R)-1-[(1S)-1-cyclohexylethyl]-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.01 8.28 -31.75 2 2 1 20 253.454 3 ↓
Hi High (pH 8-9.5) 4.01 8.4 -28.02 2 2 1 16 253.454 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-[(1S)-1-cyclohexylethyl]-4-ethyl-1,5-diazocane (4S)-1-[(1S)-1-cyclohexylethyl]-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.01 8.79 -33.18 2 2 1 20 253.454 3 ↓
Hi High (pH 8-9.5) 4.01 8.19 -30.17 2 2 1 16 253.454 3 ↓

Analogs

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Popular Name: (4R,6S)-1-[(1S)-1-cyclohexylethyl]-4-ethyl-6-methyl-1,5-diazocane (4R,6S)-1-[(1S)-1-cyclohexylethy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.34 8.67 -30.16 2 2 1 20 267.481 3 ↓
Hi High (pH 8-9.5) 4.34 8.96 -27.93 2 2 1 16 267.481 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,6S)-1-[(1S)-1-cyclohexylethyl]-4-ethyl-6-methyl-1,5-diazocane (4S,6S)-1-[(1S)-1-cyclohexylethy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.34 8.87 -31.29 2 2 1 20 267.481 3 ↓
Hi High (pH 8-9.5) 4.34 8.72 -31.62 2 2 1 16 267.481 3 ↓

Analogs

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Popular Name: (3R,6R)-1-[(1S)-1-cyclohexylethyl]-6-ethyl-3-methyl-1,5-diazocane (3R,6R)-1-[(1S)-1-cyclohexylethy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.49 8.71 -31.87 2 2 1 20 267.481 3 ↓
Hi High (pH 8-9.5) 4.49 8.88 -27.76 2 2 1 16 267.481 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6S)-1-[(1S)-1-cyclohexylethyl]-6-ethyl-3-methyl-1,5-diazocane (3R,6S)-1-[(1S)-1-cyclohexylethy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.49 9.03 -32.55 2 2 1 20 267.481 3 ↓
Hi High (pH 8-9.5) 4.49 9.07 -30.32 2 2 1 16 267.481 3 ↓

Analogs

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Popular Name: (4S,6R)-1-[(1S)-1-cyclohexylethyl]-4,6-dimethyl-1,5-diazocane (4S,6R)-1-[(1S)-1-cyclohexylethy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.81 9.17 -100.33 3 2 2 21 254.462 2 ↓
Hi High (pH 8-9.5) 3.81 8.04 -29.11 2 2 1 16 253.454 2 ↓

Analogs

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Popular Name: (4S,6S)-1-[(1S)-1-cyclohexylethyl]-4,6-dimethyl-1,5-diazocane (4S,6S)-1-[(1S)-1-cyclohexylethy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.81 8.84 -101.94 3 2 2 21 254.462 2 ↓
Hi High (pH 8-9.5) 3.81 7.65 -30.15 2 2 1 16 253.454 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,6R)-1-[(1S)-1-cyclohexylethyl]-4,6-dimethyl-1,5-diazocane (4R,6R)-1-[(1S)-1-cyclohexylethy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.81 8.82 -102.01 3 2 2 21 254.462 2 ↓
Hi High (pH 8-9.5) 3.81 7.63 -30.31 2 2 1 16 253.454 2 ↓

Analogs

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Popular Name: (3R)-1-[(1S)-1-cyclohexylethyl]-3-methyl-1,5-diazocane (3R)-1-[(1S)-1-cyclohexylethyl]-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.27 7.28 -34.37 2 2 1 20 239.427 2 ↓
Hi High (pH 8-9.5) 3.27 7.44 -27.08 2 2 1 16 239.427 2 ↓

Analogs

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Popular Name: (3S)-1-[(1S)-1-cyclohexylethyl]-3-methyl-1,5-diazocane (3S)-1-[(1S)-1-cyclohexylethyl]-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.27 6.97 -34.98 2 2 1 20 239.427 2 ↓
Hi High (pH 8-9.5) 3.27 7.94 -27.86 2 2 1 16 239.427 2 ↓

Analogs

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Popular Name: (3S,7R)-1-[(1S)-1-cyclohexylethyl]-3,7-dimethyl-1,5-diazocane (3S,7R)-1-[(1S)-1-cyclohexylethy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.75 7.45 -35.1 2 2 1 20 253.454 2 ↓
Hi High (pH 8-9.5) 3.75 7.78 -30.89 2 2 1 16 253.454 2 ↓

Analogs

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Popular Name: (3S,7S)-1-[(1S)-1-cyclohexylethyl]-3,7-dimethyl-1,5-diazocane (3S,7S)-1-[(1S)-1-cyclohexylethy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.75 7.88 -34.16 2 2 1 20 253.454 2 ↓
Hi High (pH 8-9.5) 3.75 7.73 -30.97 2 2 1 16 253.454 2 ↓

Analogs

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Popular Name: (3R,7R)-1-[(1S)-1-cyclohexylethyl]-3,7-dimethyl-1,5-diazocane (3R,7R)-1-[(1S)-1-cyclohexylethy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.75 7.84 -34.37 2 2 1 20 253.454 2 ↓
Hi High (pH 8-9.5) 3.75 7.98 -26.88 2 2 1 16 253.454 2 ↓

Analogs

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Popular Name: 1-[(1S)-1-cyclohexylethyl]-1,5-diazocane 1-[(1S)-1-cyclohexylethyl]-1,5-d…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.80 6.74 -34.24 2 2 1 20 225.4 2 ↓
Mid Mid (pH 6-8) 2.80 6.53 -31.06 2 2 1 16 225.4 2 ↓

Analogs

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Popular Name: 1-[(1R)-1-cyclohexylethyl]-1,5-diazocane 1-[(1R)-1-cyclohexylethyl]-1,5-d…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.80 6.79 -33.97 2 2 1 20 225.4 2 ↓
Mid Mid (pH 6-8) 2.80 6.64 -31.32 2 2 1 16 225.4 2 ↓

Analogs

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Popular Name: (4R)-1-[(1S)-1-cyclohexylpropyl]-4-ethyl-1,5-diazocane (4R)-1-[(1S)-1-cyclohexylpropyl]…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.55 9.5 -107.83 3 2 2 21 268.489 4 ↓
Hi High (pH 8-9.5) 4.55 8.52 -27.68 2 2 1 16 267.481 4 ↓

Analogs

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Popular Name: (4S)-1-[(1S)-1-cyclohexylpropyl]-4-ethyl-1,5-diazocane (4S)-1-[(1S)-1-cyclohexylpropyl]…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.55 9.2 -106.9 3 2 2 21 268.489 4 ↓
Hi High (pH 8-9.5) 4.55 8.02 -30.49 2 2 1 16 267.481 4 ↓

Analogs

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Popular Name: (4R)-1-[(1S)-1-cyclohexylpropyl]-4-methyl-1,5-diazocane (4R)-1-[(1S)-1-cyclohexylpropyl]…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.01 8.69 -106.63 3 2 2 21 254.462 3 ↓
Hi High (pH 8-9.5) 4.01 7.48 -31.54 2 2 1 16 253.454 3 ↓

Analogs

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Popular Name: (4R)-1-[(1R)-1-cyclohexylpropyl]-4-methyl-1,5-diazocane (4R)-1-[(1R)-1-cyclohexylpropyl]…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.01 8.9 -105.79 3 2 2 21 254.462 3 ↓
Hi High (pH 8-9.5) 4.01 7.71 -31.13 2 2 1 16 253.454 3 ↓

Analogs

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Popular Name: (4R,6S)-1-[(1S)-1-cyclohexylpropyl]-4-ethyl-6-methyl-1,5-diazocane (4R,6S)-1-[(1S)-1-cyclohexylprop…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.88 10.22 -102.72 3 2 2 21 282.516 4 ↓
Hi High (pH 8-9.5) 4.88 9.07 -29.24 2 2 1 16 281.508 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,6S)-1-[(1S)-1-cyclohexylpropyl]-4-ethyl-6-methyl-1,5-diazocane (4S,6S)-1-[(1S)-1-cyclohexylprop…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.88 10.11 -102.69 3 2 2 21 282.516 4 ↓
Hi High (pH 8-9.5) 4.88 9.06 -30.8 2 2 1 16 281.508 4 ↓

Analogs

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Popular Name: (3R,6R)-1-[(1S)-1-cyclohexylpropyl]-6-ethyl-3-methyl-1,5-diazocane (3R,6R)-1-[(1S)-1-cyclohexylprop…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.03 10.04 -107.62 3 2 2 21 282.516 4 ↓
Hi High (pH 8-9.5) 5.03 9.06 -27.38 2 2 1 16 281.508 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6S)-1-[(1S)-1-cyclohexylpropyl]-6-ethyl-3-methyl-1,5-diazocane (3R,6S)-1-[(1S)-1-cyclohexylprop…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.03 10.12 -104.24 3 2 2 21 282.516 4 ↓
Hi High (pH 8-9.5) 5.03 8.98 -30.01 2 2 1 16 281.508 4 ↓

Analogs

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Popular Name: (4S,6R)-1-[(1S)-1-cyclohexylpropyl]-4,6-dimethyl-1,5-diazocane (4S,6R)-1-[(1S)-1-cyclohexylprop…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.34 9.42 -102.07 3 2 2 21 268.489 3 ↓
Hi High (pH 8-9.5) 4.34 8.28 -29.01 2 2 1 16 267.481 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,6R)-1-[(1R)-1-cyclohexylpropyl]-4,6-dimethyl-1,5-diazocane (4S,6R)-1-[(1R)-1-cyclohexylprop…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.34 9.5 -101.09 3 2 2 21 268.489 3 ↓
Hi High (pH 8-9.5) 4.34 8.38 -28.22 2 2 1 16 267.481 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,6R)-1-[(1S)-1-cyclohexylpropyl]-4,6-dimethyl-1,5-diazocane (4R,6R)-1-[(1S)-1-cyclohexylprop…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.34 9.32 -102.76 3 2 2 21 268.489 3 ↓
Hi High (pH 8-9.5) 4.34 8.16 -30.86 2 2 1 16 267.481 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,6R)-1-[(1R)-1-cyclohexylpropyl]-4,6-dimethyl-1,5-diazocane (4R,6R)-1-[(1R)-1-cyclohexylprop…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.34 9.29 -102.18 3 2 2 21 268.489 3 ↓
Hi High (pH 8-9.5) 4.34 8.12 -30.59 2 2 1 16 267.481 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(1S)-1-cyclohexylpropyl]-3-methyl-1,5-diazocane (3S)-1-[(1S)-1-cyclohexylpropyl]…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.81 8.89 -107.53 3 2 2 21 254.462 3 ↓
Mid Mid (pH 6-8) 3.81 7.57 -35.16 2 2 1 20 253.454 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(1R)-1-cyclohexylpropyl]-3-methyl-1,5-diazocane (3S)-1-[(1R)-1-cyclohexylpropyl]…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.81 8.79 -106.72 3 2 2 21 254.462 3 ↓
Mid Mid (pH 6-8) 3.81 6.72 -35.25 2 2 1 20 253.454 3 ↓

Analogs

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Popular Name: (3S,7R)-1-[(1S)-1-cyclohexylpropyl]-3,7-dimethyl-1,5-diazocane (3S,7R)-1-[(1S)-1-cyclohexylprop…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.29 9.34 -106.75 3 2 2 21 268.489 3 ↓
Hi High (pH 8-9.5) 4.29 7.97 -30.95 2 2 1 16 267.481 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,7R)-1-[(1R)-1-cyclohexylpropyl]-3,7-dimethyl-1,5-diazocane (3S,7R)-1-[(1R)-1-cyclohexylprop…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.29 9.3 -104.96 3 2 2 21 268.489 3 ↓
Hi High (pH 8-9.5) 4.29 8.02 -27.63 2 2 1 16 267.481 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,7S)-1-[(1S)-1-cyclohexylpropyl]-3,7-dimethyl-1,5-diazocane (3S,7S)-1-[(1S)-1-cyclohexylprop…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.29 9.36 -107.53 3 2 2 21 268.489 3 ↓
Hi High (pH 8-9.5) 4.29 8.34 -26.57 2 2 1 16 267.481 3 ↓

Parameters Provided:

ring.id = 210438
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 210438 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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