2-cyclopentyl-1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethan-1-one

• ChemBase编号: 671622
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)CC1CCCC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CC1CCCC1
• InChI: InChI=1S/C23H32N2O2/c1-27-19-8-6-17(7-9-19)20-15-25(21(26)14-16-4-2-3-5-16)22-18-10-12-24(13-11-18)23(20)22/h6-9,16,18,20,22-23H,2-5,10-15H2,1H3/t20-,22+,23+/m0/s1
• InChIKey: LEPUCNJIMNOGPU-MDNUFGMLSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethan-1-one
• IUPAC传统名: 2-cyclopentyl-1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethanone
• 别名: (3R*,3aR*,7aR*)-1-(cyclopentylacetyl)-3-(4-methoxyphenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3464114
• LogD (pH = 7.4): 2.1187482
• Log P: 3.053906
• 摩尔折射率: 106.9471 cm^3
• 极化性: 42.131847 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.19
• LOG S: -5.46
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4