2-(azepan-1-yl)-1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethan-1-one

• ChemBase编号: 540941
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)CN1CCCCCC1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CN1CCCCCC1
• InChI: InChI=1S/C23H33N3O2/c27-19-7-5-6-18(14-19)20-15-26(21(28)16-24-10-3-1-2-4-11-24)22-17-8-12-25(13-9-17)23(20)22/h5-7,14,17,20,22-23,27H,1-4,8-13,15-16H2/t20-,22+,23+/m0/s1
• InChIKey: MALHESIXGOMSAH-MDNUFGMLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(azepan-1-yl)-1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethan-1-one
• IUPAC传统名: 2-(azepan-1-yl)-1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethanone
• 别名: 3-[(3R*,3aR*,7aR*)-1-(azepan-1-ylacetyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl]phenol

理论计算性质

JChem

• Acid pKa: 9.485189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.607655
• LogD (pH = 7.4): 0.8346546
• Log P: 2.0035253
• 摩尔折射率: 111.4605 cm^3
• 极化性: 43.585354 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.25
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3