1-methyl-5-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 667981
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: N1(C(=O)c2cn(c(=O)cc2)C)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C23H27N3O2/c1-15-3-5-16(6-4-15)19-14-26(21-17-9-11-25(12-10-17)22(19)21)23(28)18-7-8-20(27)24(2)13-18/h3-8,13,17,19,21-22H,9-12,14H2,1-2H3/t19-,21+,22+/m0/s1
• InChIKey: RINARNKQHHFUFH-KSEOMHKRSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-methyl-5-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]pyridin-2-one
• 别名: 1-methyl-5-{[(3R*,3aR*,7aR*)-3-(4-methylphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1003298
• LogD (pH = 7.4): 0.65267235
• Log P: 1.7664012
• 摩尔折射率: 110.6463 cm^3
• 极化性: 42.102386 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.53
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2