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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-cyclopentyl-ethanamine (2S)-2-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 1.47 6.16 -93.79 4 3 2 35 253.434 3 ↓
Hi High (pH 8-9.5) 1.47 4.6 -46.62 3 3 1 34 252.426 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-cyclopentyl-ethanamine (2R)-2-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 1.47 5.89 -99.81 4 3 2 35 253.434 3 ↓
Hi High (pH 8-9.5) 1.47 4.33 -43.47 3 3 1 34 252.426 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]cyclopentanecarbaldehyde 1-[[(9aR)-1,3,4,5,7,8,9,9a-octah…

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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) 2.20 7.47 -32.89 1 3 1 25 251.394 3 ↓
Hi High (pH 8-9.5) 2.20 6.13 -5.57 0 3 0 24 250.386 3 ↓
Lo Low (pH 4.5-6) 2.20 9.08 -109.33 2 3 2 26 252.402 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[1-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]cyclopentyl]-N-methyl 1-[1-[[(9aR)-1,3,4,5,7,8,9,9a-oc…

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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) 2.16 8.21 -85.46 3 3 2 24 267.461 4 ↓
Hi High (pH 8-9.5) 2.16 6.65 -35.93 2 3 1 23 266.453 4 ↓
Lo Low (pH 4.5-6) 2.16 9.59 -196.41 4 3 3 25 268.469 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]cyclopentyl]methyl]e N-[[1-[[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 2.19 9.07 -85.29 3 3 2 24 281.488 5 ↓
Hi High (pH 8-9.5) 2.19 7.51 -34.63 2 3 1 23 280.48 5 ↓
Lo Low (pH 4.5-6) 2.19 10.45 -198.74 4 3 3 25 282.496 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]cyclopentyl]methyl]p N-[[1-[[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 2.69 9.74 -78.65 3 3 2 24 295.515 6 ↓
Hi High (pH 8-9.5) 2.69 8.18 -37.91 2 3 1 23 294.507 6 ↓
Lo Low (pH 4.5-6) 2.69 10.79 -183.19 4 3 3 25 296.523 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]cyclopentyl]methyl]p N-[[1-[[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 2.84 9.66 -84.27 3 3 2 24 295.515 5 ↓
Hi High (pH 8-9.5) 2.84 8.1 -33.05 2 3 1 23 294.507 5 ↓
Lo Low (pH 4.5-6) 2.84 10.97 -198.59 4 3 3 25 296.523 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]cyclopentyl]methanamine [1-[[(9aR)-1,3,4,5,7,8,9,9a-octa…

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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) 1.18 6.27 -90.98 4 3 2 35 253.434 3 ↓
Hi High (pH 8-9.5) 1.18 4.69 -41.5 3 3 1 34 252.426 3 ↓
Lo Low (pH 4.5-6) 1.18 7.58 -201.01 5 3 3 37 254.442 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-N-ethyl-cyclope (1R,2R)-2-[[(9aR)-1,3,4,5,7,8,9,…

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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) 2.32 8.22 -81.65 3 3 2 24 267.461 4 ↓
Hi High (pH 8-9.5) 2.32 6.64 -37.33 2 3 1 23 266.453 4 ↓
Lo Low (pH 4.5-6) 2.32 9.65 -197.82 4 3 3 25 268.469 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-N-ethyl-cyclope (1S,2R)-2-[[(9aR)-1,3,4,5,7,8,9,…

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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) 2.32 7.82 -82.59 3 3 2 24 267.461 4 ↓
Hi High (pH 8-9.5) 2.32 6.26 -37.67 2 3 1 23 266.453 4 ↓
Lo Low (pH 4.5-6) 2.32 9.63 -204.41 4 3 3 25 268.469 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-N-ethyl-cyclope (1R,2S)-2-[[(9aR)-1,3,4,5,7,8,9,…

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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) 2.32 7.69 -80.06 3 3 2 24 267.461 4 ↓
Hi High (pH 8-9.5) 2.32 6.12 -36.99 2 3 1 23 266.453 4 ↓
Lo Low (pH 4.5-6) 2.32 9.57 -192.61 4 3 3 25 268.469 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-N-ethyl-cyclope (1S,2S)-2-[[(9aR)-1,3,4,5,7,8,9,…

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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) 2.32 8.07 -81.56 3 3 2 24 267.461 4 ↓
Hi High (pH 8-9.5) 2.32 6.51 -37.18 2 3 1 23 266.453 4 ↓
Lo Low (pH 4.5-6) 2.32 9.93 -197.44 4 3 3 25 268.469 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-N-propyl-cyclop (1R,2R)-2-[[(9aR)-1,3,4,5,7,8,9,…

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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) 2.82 8.98 -83.04 3 3 2 24 281.488 5 ↓
Hi High (pH 8-9.5) 2.82 7.41 -38.22 2 3 1 23 280.48 5 ↓
Lo Low (pH 4.5-6) 2.82 10.41 -200.93 4 3 3 25 282.496 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-N-propyl-cyclop (1S,2R)-2-[[(9aR)-1,3,4,5,7,8,9,…

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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) 2.82 8.57 -84.03 3 3 2 24 281.488 5 ↓
Hi High (pH 8-9.5) 2.82 7.01 -38.48 2 3 1 23 280.48 5 ↓
Lo Low (pH 4.5-6) 2.82 10.37 -207.52 4 3 3 25 282.496 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-N-propyl-cyclop (1R,2S)-2-[[(9aR)-1,3,4,5,7,8,9,…

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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) 2.82 8.45 -81.36 3 3 2 24 281.488 5 ↓
Hi High (pH 8-9.5) 2.82 6.88 -37.87 2 3 1 23 280.48 5 ↓
Lo Low (pH 4.5-6) 2.82 10.33 -195.27 4 3 3 25 282.496 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-N-propyl-cyclop (1S,2S)-2-[[(9aR)-1,3,4,5,7,8,9,…

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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) 2.82 8.83 -83.04 3 3 2 24 281.488 5 ↓
Hi High (pH 8-9.5) 2.82 7.27 -38 2 3 1 23 280.48 5 ↓
Lo Low (pH 4.5-6) 2.82 10.69 -200.55 4 3 3 25 282.496 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]cyclopentanamine (1R,2R)-2-[[(9aR)-1,3,4,5,7,8,9,…

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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) 1.03 5.51 -87.35 4 3 2 35 239.407 2 ↓
Hi High (pH 8-9.5) 1.03 3.93 -44.17 3 3 1 34 238.399 2 ↓
Lo Low (pH 4.5-6) 1.03 7.24 -201.04 5 3 3 37 240.415 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]cyclopentanamine (1R,2S)-2-[[(9aR)-1,3,4,5,7,8,9,…

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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) 1.03 5.15 -85.42 4 3 2 35 239.407 2 ↓
Hi High (pH 8-9.5) 1.03 3.59 -43.78 3 3 1 34 238.399 2 ↓
Lo Low (pH 4.5-6) 1.03 6.99 -195.8 5 3 3 37 240.415 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]cyclopentanamine (1S,2R)-2-[[(9aR)-1,3,4,5,7,8,9,…

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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) 1.03 5.27 -88.4 4 3 2 35 239.407 2 ↓
Hi High (pH 8-9.5) 1.03 3.71 -44.75 3 3 1 34 238.399 2 ↓
Lo Low (pH 4.5-6) 1.03 7.02 -197.88 5 3 3 37 240.415 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]cyclopentanamine (1S,2S)-2-[[(9aR)-1,3,4,5,7,8,9,…

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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) 1.03 5.34 -87.7 4 3 2 35 239.407 2 ↓
Hi High (pH 8-9.5) 1.03 3.78 -44.12 3 3 1 34 238.399 2 ↓
Lo Low (pH 4.5-6) 1.03 7.16 -202.31 5 3 3 37 240.415 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-N-methyl-cyclop (1R,2R)-2-[[(9aR)-1,3,4,5,7,8,9,…

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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) 1.94 7.38 -82.5 3 3 2 24 253.434 3 ↓
Hi High (pH 8-9.5) 1.94 5.81 -38.72 2 3 1 23 252.426 3 ↓
Lo Low (pH 4.5-6) 1.94 8.82 -198.03 4 3 3 25 254.442 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-N-methyl-cyclop (1S,2R)-2-[[(9aR)-1,3,4,5,7,8,9,…

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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) 1.94 6.98 -83.54 3 3 2 24 253.434 3 ↓
Hi High (pH 8-9.5) 1.94 5.42 -38.97 2 3 1 23 252.426 3 ↓
Lo Low (pH 4.5-6) 1.94 8.78 -203.61 4 3 3 25 254.442 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-N-methyl-cyclop (1R,2S)-2-[[(9aR)-1,3,4,5,7,8,9,…

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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) 1.94 6.85 -80.84 3 3 2 24 253.434 3 ↓
Hi High (pH 8-9.5) 1.94 5.28 -38.36 2 3 1 23 252.426 3 ↓
Lo Low (pH 4.5-6) 1.94 8.73 -192.09 4 3 3 25 254.442 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-N-methyl-cyclop (1S,2S)-2-[[(9aR)-1,3,4,5,7,8,9,…

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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) 1.94 7.23 -82.67 3 3 2 24 253.434 3 ↓
Hi High (pH 8-9.5) 1.94 5.67 -38.53 2 3 1 23 252.426 3 ↓
Lo Low (pH 4.5-6) 1.94 9.1 -197.63 4 3 3 25 254.442 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]cyclopentanecarboxylic 1-[[(9aR)-1,3,4,5,7,8,9,9a-octah…

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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) 1.62 8.35 -39.32 1 4 0 48 266.385 3 ↓
Mid Mid (pH 6-8) 1.62 9.9 -83.46 2 4 1 49 267.393 3 ↓
Mid Mid (pH 6-8) 1.62 8.86 -53.05 1 4 0 48 266.385 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]cyclopentyl]methanol [1-[[(9aR)-1,3,4,5,7,8,9,9a-octa…

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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) 1.75 5.49 -32.09 2 3 1 28 253.41 3 ↓
Hi High (pH 8-9.5) 1.75 3.93 -2.32 1 3 0 27 252.402 3 ↓
Mid Mid (pH 6-8) 1.75 5.36 -35.3 2 3 1 28 253.41 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]cyclopentanol (1R,2R)-2-[[(9aR)-1,3,4,5,7,8,9,…

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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) 1.53 4.87 -30.22 2 3 1 28 239.383 2 ↓
Hi High (pH 8-9.5) 1.53 3.3 -2.73 1 3 0 27 238.375 2 ↓
Mid Mid (pH 6-8) 1.53 6.61 -99.73 3 3 2 29 240.391 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]cyclopentanol (1R,2S)-2-[[(9aR)-1,3,4,5,7,8,9,…

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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) 1.53 4.56 -30.99 2 3 1 28 239.383 2 ↓
Hi High (pH 8-9.5) 1.53 3 -3.05 1 3 0 27 238.375 2 ↓
Mid Mid (pH 6-8) 1.53 4.85 -32.8 2 3 1 28 239.383 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]cyclopentanol (1S,2R)-2-[[(9aR)-1,3,4,5,7,8,9,…

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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) 1.53 4.67 -30.18 2 3 1 28 239.383 2 ↓
Hi High (pH 8-9.5) 1.53 3.11 -2.88 1 3 0 27 238.375 2 ↓
Mid Mid (pH 6-8) 1.53 6.43 -101.81 3 3 2 29 240.391 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]cyclopentanol (1S,2S)-2-[[(9aR)-1,3,4,5,7,8,9,…

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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) 1.53 4.72 -29.8 2 3 1 28 239.383 2 ↓
Hi High (pH 8-9.5) 1.53 3.15 -2.76 1 3 0 27 238.375 2 ↓
Mid Mid (pH 6-8) 1.53 6.56 -100.38 3 3 2 29 240.391 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]cyclopentanamine 1-[[(9aR)-1,3,4,5,7,8,9,9a-octah…

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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) 1.77 5.28 -92.13 4 3 2 35 239.407 2 ↓
Hi High (pH 8-9.5) 1.77 3.72 -37.89 3 3 1 34 238.399 2 ↓

Parameters Provided:

ring.id = 312808
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 = 312808 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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