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

• ChemBase编号: 608650
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)Cc1ncccc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)Cc1ccccn1
• InChI: InChI=1S/C23H27N3O2/c1-28-19-7-5-16(6-8-19)20-15-26(21(27)14-18-4-2-3-11-24-18)22-17-9-12-25(13-10-17)23(20)22/h2-8,11,17,20,22-23H,9-10,12-15H2,1H3/t20-,22+,23+/m0/s1
• InChIKey: YXFLWLBFAFNKTR-MDNUFGMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4969724
• LogD (pH = 7.4): 1.2962044
• Log P: 2.1988885
• 摩尔折射率: 107.9638 cm^3
• 极化性: 42.345062 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 2.38
• LOG S: -2.69
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4