6-methyl-3-[(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: 622969
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: N1(C(=O)c2c(=O)[nH]c(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([nH]c1=O)C
• InChI: InChI=1S/C23H27N3O2/c1-14-3-6-16(7-4-14)19-13-26(20-17-9-11-25(12-10-17)21(19)20)23(28)18-8-5-15(2)24-22(18)27/h3-8,17,19-21H,9-13H2,1-2H3,(H,24,27)/t19-,20+,21+/m0/s1
• InChIKey: MNSFJXNFBWAWHS-PWRODBHTSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-[(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: 6-methyl-3-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-1H-pyridin-2-one
• 别名: 6-methyl-3-{[(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

• Acid pKa: 10.753649
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.96966326
• LogD (pH = 7.4): 0.7831925
• Log P: 1.896987
• 摩尔折射率: 111.6438 cm^3
• 极化性: 42.102386 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.74
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2