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

• ChemBase编号: 700094
• 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)Cc1cnccc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)Cc1cccnc1
• InChI: InChI=1S/C23H27N3O2/c1-28-19-6-4-17(5-7-19)20-15-26(21(27)13-16-3-2-10-24-14-16)22-18-8-11-25(12-9-18)23(20)22/h2-7,10,14,18,20,22-23H,8-9,11-13,15H2,1H3/t20-,22+,23+/m0/s1
• InChIKey: ISMXSKPPXWLTFV-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-3-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-3-yl)ethanone
• 别名: (3R*,3aR*,7aR*)-3-(4-methoxyphenyl)-1-(pyridin-3-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): -0.9546423
• LogD (pH = 7.4): 0.88948333
• Log P: 1.8130383
• 摩尔折射率: 108.3358 cm^3
• 极化性: 42.344364 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