1-methyl-5-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 675554
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)CCCc2ccccc2)cn(c(=O)cc1)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C23H29N3O2/c1-24-16-20(10-12-22(24)27)23(28)26-15-19-9-11-21(26)17-25(14-19)13-5-8-18-6-3-2-4-7-18/h2-4,6-7,10,12,16,19,21H,5,8-9,11,13-15,17H2,1H3/t19-,21+/m0/s1
• InChIKey: BQRIFYFVLSFKSY-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-methyl-5-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-2-one
• 别名: 1-methyl-5-{[(1S*,5R*)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1219767
• LogD (pH = 7.4): 0.32899937
• Log P: 2.19091
• 摩尔折射率: 112.3969 cm^3
• 极化性: 42.835503 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.74
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 5