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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R,8S)-7-(benzenesulfonyl)-1,4-dioxaspiro[4.5]decan-8-amine (7R,8S)-7-(benzenesulfonyl)-1,4-…

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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) 0.21 2.09 -45.39 3 5 1 80 298.384 2 ↓
Mid Mid (pH 6-8) 0.21 1.81 -10.32 2 5 0 79 297.376 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S,8S)-7-(benzenesulfonyl)-1,4-dioxaspiro[4.5]decan-8-amine (7S,8S)-7-(benzenesulfonyl)-1,4-…

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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) 0.21 1.88 -46.62 3 5 1 80 298.384 2 ↓
Mid Mid (pH 6-8) 0.21 1.52 -10.25 2 5 0 79 297.376 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R,8R)-7-(benzenesulfonyl)-1,4-dioxaspiro[4.5]decan-8-amine (7R,8R)-7-(benzenesulfonyl)-1,4-…

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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) 0.21 1.81 -46.86 3 5 1 80 298.384 2 ↓
Mid Mid (pH 6-8) 0.21 2.01 -11.22 2 5 0 79 297.376 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S,8R)-7-(benzenesulfonyl)-1,4-dioxaspiro[4.5]decan-8-amine (7S,8R)-7-(benzenesulfonyl)-1,4-…

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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) 0.21 2.07 -45.4 3 5 1 80 298.384 2 ↓
Mid Mid (pH 6-8) 0.21 1.73 -11.18 2 5 0 79 297.376 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R,8S)-7-(benzenesulfonyl)-1,4-dioxaspiro[4.5]decan-8-ol (7R,8S)-7-(benzenesulfonyl)-1,4-…

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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) 0.70 2.01 -13.56 1 5 0 73 298.36 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S,8S)-7-(benzenesulfonyl)-1,4-dioxaspiro[4.5]decan-8-ol (7S,8S)-7-(benzenesulfonyl)-1,4-…

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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) 0.70 1.5 -12.28 1 5 0 73 298.36 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R,8R)-7-(benzenesulfonyl)-1,4-dioxaspiro[4.5]decan-8-ol (7R,8R)-7-(benzenesulfonyl)-1,4-…

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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) 0.70 1.51 -12.3 1 5 0 73 298.36 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S,8R)-7-(benzenesulfonyl)-1,4-dioxaspiro[4.5]decan-8-ol (7S,8R)-7-(benzenesulfonyl)-1,4-…

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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) 0.70 1.93 -13.55 1 5 0 73 298.36 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R,8S)-N7-(3-methoxypropyl)-N7-methyl-1,4-dioxaspiro[4.5]decane-7,8-diamine (7R,8S)-N7-(3-methoxypropyl)-N7-…

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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) 0.00 0.82 -41.35 3 5 1 59 259.37 5 ↓
Hi High (pH 8-9.5) 0.00 0.63 -4.27 2 5 0 57 258.362 5 ↓
Mid Mid (pH 6-8) 0.00 2.85 -119.11 4 5 2 60 260.378 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S,8S)-N7-(3-methoxypropyl)-N7-methyl-1,4-dioxaspiro[4.5]decane-7,8-diamine (7S,8S)-N7-(3-methoxypropyl)-N7-…

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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) 0.00 0.45 -42.07 3 5 1 59 259.37 5 ↓
Hi High (pH 8-9.5) 0.00 0.19 -4.37 2 5 0 57 258.362 5 ↓
Mid Mid (pH 6-8) 0.00 2.4 -122.09 4 5 2 60 260.378 5 ↓

Analogs

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Popular Name: (8R,9S)-N8-ethyl-N9-(3-methoxypropyl)-N9-methyl-1,4-dioxaspiro[4.5]decane-8,9-diamine (8R,9S)-N8-ethyl-N9-(3-methoxypr…

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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 3.48 -34.99 2 5 1 48 287.424 7 ↓
Hi High (pH 8-9.5) 1.28 2.74 -3.63 1 5 0 43 286.416 7 ↓
Mid Mid (pH 6-8) 1.28 4.61 -36.72 2 5 1 44 287.424 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9S)-N8-ethyl-N9-(3-methoxypropyl)-N9-methyl-1,4-dioxaspiro[4.5]decane-8,9-diamine (8S,9S)-N8-ethyl-N9-(3-methoxypr…

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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 3.1 -35.6 2 5 1 48 287.424 7 ↓
Hi High (pH 8-9.5) 1.28 1.51 -4.12 1 5 0 43 286.416 7 ↓
Mid Mid (pH 6-8) 1.28 3.92 -32.91 2 5 1 44 287.424 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R,9R)-N8-ethyl-N9-(3-methoxypropyl)-N9-methyl-1,4-dioxaspiro[4.5]decane-8,9-diamine (8R,9R)-N8-ethyl-N9-(3-methoxypr…

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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 3.09 -36.36 2 5 1 48 287.424 7 ↓
Hi High (pH 8-9.5) 1.28 1.99 -3.73 1 5 0 43 286.416 7 ↓
Mid Mid (pH 6-8) 1.28 3.81 -34.75 2 5 1 44 287.424 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9R)-N8-ethyl-N9-(3-methoxypropyl)-N9-methyl-1,4-dioxaspiro[4.5]decane-8,9-diamine (8S,9R)-N8-ethyl-N9-(3-methoxypr…

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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 3.48 -35.02 2 5 1 48 287.424 7 ↓
Hi High (pH 8-9.5) 1.28 1.98 -4.1 1 5 0 43 286.416 7 ↓
Mid Mid (pH 6-8) 1.28 4.41 -32.82 2 5 1 44 287.424 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R,9S)-N9-(3-methoxypropyl)-N8,N9-dimethyl-1,4-dioxaspiro[4.5]decane-8,9-diamine (8R,9S)-N9-(3-methoxypropyl)-N8,…

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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) 0.90 3.73 -35.2 2 5 1 44 273.397 6 ↓
Hi High (pH 8-9.5) 0.90 2.61 -35.96 2 5 1 48 273.397 6 ↓
Hi High (pH 8-9.5) 0.90 1.83 -3.78 1 5 0 43 272.389 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9S)-N9-(3-methoxypropyl)-N8,N9-dimethyl-1,4-dioxaspiro[4.5]decane-8,9-diamine (8S,9S)-N9-(3-methoxypropyl)-N8,…

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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) 0.90 2.99 -32.53 2 5 1 44 273.397 6 ↓
Hi High (pH 8-9.5) 0.90 2.24 -37.44 2 5 1 48 273.397 6 ↓
Hi High (pH 8-9.5) 0.90 0.56 -4.29 1 5 0 43 272.389 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R,9R)-N9-(3-methoxypropyl)-N8,N9-dimethyl-1,4-dioxaspiro[4.5]decane-8,9-diamine (8R,9R)-N9-(3-methoxypropyl)-N8,…

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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) 0.90 2.88 -36.05 2 5 1 44 273.397 6 ↓
Hi High (pH 8-9.5) 0.90 2.2 -36.8 2 5 1 48 273.397 6 ↓
Hi High (pH 8-9.5) 0.90 1 -3.92 1 5 0 43 272.389 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9R)-N9-(3-methoxypropyl)-N8,N9-dimethyl-1,4-dioxaspiro[4.5]decane-8,9-diamine (8S,9R)-N9-(3-methoxypropyl)-N8,…

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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) 0.90 3.5 -32.61 2 5 1 44 273.397 6 ↓
Hi High (pH 8-9.5) 0.90 2.6 -35.89 2 5 1 48 273.397 6 ↓
Hi High (pH 8-9.5) 0.90 1.05 -4.2 1 5 0 43 272.389 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R,9S)-N9-(3-methoxypropyl)-N9-methyl-N8-propyl-1,4-dioxaspiro[4.5]decane-8,9-diamine (8R,9S)-N9-(3-methoxypropyl)-N9-…

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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) 1.78 4.24 -35.54 2 5 1 48 301.451 8 ↓
Hi High (pH 8-9.5) 1.78 3.5 -3.54 1 5 0 43 300.443 8 ↓
Mid Mid (pH 6-8) 1.78 5.38 -37 2 5 1 44 301.451 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9S)-N9-(3-methoxypropyl)-N9-methyl-N8-propyl-1,4-dioxaspiro[4.5]decane-8,9-diamine (8S,9S)-N9-(3-methoxypropyl)-N9-…

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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) 1.78 3.85 -36.76 2 5 1 48 301.451 8 ↓
Hi High (pH 8-9.5) 1.78 2.24 -4.12 1 5 0 43 300.443 8 ↓
Mid Mid (pH 6-8) 1.78 4.65 -31.82 2 5 1 44 301.451 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R,9R)-N9-(3-methoxypropyl)-N9-methyl-N8-propyl-1,4-dioxaspiro[4.5]decane-8,9-diamine (8R,9R)-N9-(3-methoxypropyl)-N9-…

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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) 1.78 3.82 -36.43 2 5 1 48 301.451 8 ↓
Hi High (pH 8-9.5) 1.78 2.7 -3.66 1 5 0 43 300.443 8 ↓
Mid Mid (pH 6-8) 1.78 4.59 -35.22 2 5 1 44 301.451 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9R)-N9-(3-methoxypropyl)-N9-methyl-N8-propyl-1,4-dioxaspiro[4.5]decane-8,9-diamine (8S,9R)-N9-(3-methoxypropyl)-N9-…

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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) 1.78 4.24 -35.55 2 5 1 48 301.451 8 ↓
Hi High (pH 8-9.5) 1.78 2.73 -3.99 1 5 0 43 300.443 8 ↓
Mid Mid (pH 6-8) 1.78 5.16 -33.12 2 5 1 44 301.451 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R,8S)-7-[3-methoxypropyl(methyl)amino]-1,4-dioxaspiro[4.5]decan-8-ol (7R,8S)-7-[3-methoxypropyl(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) 0.49 2.14 -33.75 2 5 1 52 260.354 5 ↓
Hi High (pH 8-9.5) 0.49 -0.19 -6.46 1 5 0 51 259.346 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S,8S)-7-[3-methoxypropyl(methyl)amino]-1,4-dioxaspiro[4.5]decan-8-ol (7S,8S)-7-[3-methoxypropyl(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) 0.49 1.75 -34.3 2 5 1 52 260.354 5 ↓
Hi High (pH 8-9.5) 0.49 -0.41 -6.57 1 5 0 51 259.346 5 ↓

Analogs

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Popular Name: N-[(1S)-2-(4-fluorophenyl)-1-methyl-ethyl]-1,4-dioxaspiro[4.5]decan-8-amine N-[(1S)-2-(4-fluorophenyl)-1-met…

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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) 3.20 7.91 -42.26 2 3 1 35 294.39 4 ↓

Analogs

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Popular Name: N-[(1R)-2-(4-fluorophenyl)-1-methyl-ethyl]-1,4-dioxaspiro[4.5]decan-8-amine N-[(1R)-2-(4-fluorophenyl)-1-met…

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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) 3.20 7.89 -42.34 2 3 1 35 294.39 4 ↓

Analogs

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Popular Name: (8-Phenyl-1,4-dioxaspiro[4.5]dec-8-yl)methanamine (8-Phenyl-1,4-dioxaspiro[4.5]dec…

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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) 1.60 4.64 -44.15 3 3 1 46 248.346 2 ↓

Analogs

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Popular Name: [8-(p-tolyl)-1,4-dioxaspiro[4.5]decan-8-yl]methanamine [8-(p-tolyl)-1,4-dioxaspiro[4.5]…

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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) 2.05 5.32 -44.5 3 3 1 46 262.373 2 ↓

Analogs

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Popular Name: [8-(4-methoxyphenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methanamine [8-(4-methoxyphenyl)-1,4-dioxasp…

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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) 1.66 3.93 -47.31 3 4 1 55 278.372 3 ↓

Analogs

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Popular Name: [8-(3-Methylphenyl)-1,4-dioxaspiro[4.5]dec-8-yl]methylamine [8-(3-Methylphenyl)-1,4-dioxaspi…

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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) 2.03 5.3 -44.23 3 3 1 46 262.373 2 ↓

Analogs

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Popular Name: 1-[8-(3,4-Dimethoxyphenyl)-1,4-dioxaspiro[4.5]dec-8-yl]methanamine 1-[8-(3,4-Dimethoxyphenyl)-1,4-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) 1.25 3.84 -50.3 3 5 1 65 308.398 4 ↓

Analogs

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Popular Name: [8-(4-chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methanamine [8-(4-chlorophenyl)-1,4-dioxaspi…

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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) 2.28 5.16 -48.1 3 3 1 46 282.791 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methanamine [8-(3-chlorophenyl)-1,4-dioxaspi…

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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) 2.26 5.16 -47.28 3 3 1 46 282.791 2 ↓

Analogs

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Popular Name: (8-(4-Fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl)methanamine (8-(4-Fluorophenyl)-1,4-dioxaspi…

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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 4.7 -49.01 3 3 1 46 266.336 2 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 1.04 5.58 -11.23 1 6 0 81 280.324 5 ↓

Analogs

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Popular Name: N-(2-methyl-2-morpholino-propyl)-1,4-dioxaspiro[4.5]decan-8-amine N-(2-methyl-2-morpholino-propyl)…

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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) 1.59 3.6 -40.78 2 5 1 48 299.435 4 ↓
Lo Low (pH 4.5-6) 1.59 5.58 -121.17 3 5 2 49 300.443 4 ↓

Analogs

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Popular Name: N-[(1R)-1-(4-pyridyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-amine N-[(1R)-1-(4-pyridyl)ethyl]-1,4-…

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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) 1.57 5.51 -45.71 2 4 1 48 263.361 3 ↓
Hi High (pH 8-9.5) 1.57 4.37 -6.35 1 4 0 43 262.353 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(4-pyridyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-amine N-[(1S)-1-(4-pyridyl)ethyl]-1,4-…

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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) 1.57 5.43 -45.25 2 4 1 48 263.361 3 ↓
Hi High (pH 8-9.5) 1.57 4.23 -5.64 1 4 0 43 262.353 3 ↓

Analogs

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Popular Name: N-[(1R)-1-(4-chlorophenyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-amine N-[(1R)-1-(4-chlorophenyl)ethyl]…

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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) 3.54 7.8 -44.76 2 3 1 35 296.818 3 ↓

Analogs

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Popular Name: N-[(1S)-1-(4-chlorophenyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-amine N-[(1S)-1-(4-chlorophenyl)ethyl]…

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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) 3.54 7.82 -44.8 2 3 1 35 296.818 3 ↓

Analogs

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Popular Name: (1S)-N'-(1,4-dioxaspiro[4.5]decan-8-yl)-1-(2-furyl)-N,N-dimethyl-ethane-1,2-diamine (1S)-N'-(1,4-dioxaspiro[4.5]deca…

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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 4.65 -41.4 2 5 1 51 295.403 5 ↓
Mid Mid (pH 6-8) 1.77 6.87 -126.86 3 5 2 53 296.411 5 ↓
Mid Mid (pH 6-8) 1.77 5.51 -34.07 2 5 1 48 295.403 5 ↓

Analogs

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Popular Name: (1R)-N'-(1,4-dioxaspiro[4.5]decan-8-yl)-1-(2-furyl)-N,N-dimethyl-ethane-1,2-diamine (1R)-N'-(1,4-dioxaspiro[4.5]deca…

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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 4.8 -41.01 2 5 1 51 295.403 5 ↓
Mid Mid (pH 6-8) 1.77 6.9 -126.9 3 5 2 53 296.411 5 ↓
Mid Mid (pH 6-8) 1.77 5.36 -37.65 2 5 1 48 295.403 5 ↓

Analogs

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Popular Name: N-[2-(4-chlorophenyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-amine N-[2-(4-chlorophenyl)ethyl]-1,4-…

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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) 3.39 7.87 -48.54 2 3 1 35 296.818 4 ↓

Analogs

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Popular Name: N-cycloheptyl-1,4-dioxaspiro[4.5]decan-8-amine N-cycloheptyl-1,4-dioxaspiro[4.5…

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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) 3.31 6.44 -39.58 2 3 1 35 254.394 2 ↓

Analogs

37776979
37776979
37776980
37776980
44674410
44674410
44674412
44674412
44674414
44674414

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Popular Name: N-(3-phenylpropyl)-1,4-dioxaspiro[4.5]decan-8-amine N-(3-phenylpropyl)-1,4-dioxaspir…

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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) 3.23 8.12 -43.55 2 3 1 35 276.4 5 ↓

Analogs

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Popular Name: N-[(1R)-1,4-dimethylpentyl]-1,4-dioxaspiro[4.5]decan-8-amine N-[(1R)-1,4-dimethylpentyl]-1,4-…

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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) 3.16 6.89 -36.6 2 3 1 35 256.41 5 ↓

Analogs

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Popular Name: N-[(1S)-1,4-dimethylpentyl]-1,4-dioxaspiro[4.5]decan-8-amine N-[(1S)-1,4-dimethylpentyl]-1,4-…

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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) 3.16 6.91 -36.47 2 3 1 35 256.41 5 ↓

Analogs

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Popular Name: N-[(1R)-1-(2-pyridyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-amine N-[(1R)-1-(2-pyridyl)ethyl]-1,4-…

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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) 1.69 5.58 -35.14 2 4 1 48 263.361 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(2-pyridyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-amine N-[(1S)-1-(2-pyridyl)ethyl]-1,4-…

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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) 1.69 5.57 -35.09 2 4 1 48 263.361 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(2-chlorophenyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-amine N-[(1R)-1-(2-chlorophenyl)ethyl]…

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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) 3.49 7.77 -41 2 3 1 35 296.818 3 ↓
Hi High (pH 8-9.5) 3.49 6.75 -4.94 1 3 0 30 295.81 3 ↓

Parameters Provided:

ring.id = 7688
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 = 7688 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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