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

• ChemBase编号: 578092
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)C(=O)Cc1cnccc1
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)Cc1cccnc1
• InChI: InChI=1S/C23H27N3O/c1-16-4-6-18(7-5-16)20-15-26(21(27)13-17-3-2-10-24-14-17)22-19-8-11-25(12-9-19)23(20)22/h2-7,10,14,19-20,22-23H,8-9,11-13,15H2,1H3/t20-,22+,23+/m0/s1
• InChIKey: CYRUIPBMRGJYNI-MDNUFGMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -0.4346078
• LogD (pH = 7.4): 1.3933823
• Log P: 2.484131
• 摩尔折射率: 106.9138 cm^3
• 极化性: 41.60337 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0

Provided by Chembridge

• Log P: 2.93
• LOG S: -3.04
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0