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

• ChemBase编号: 740474
• 分子式: C20H22ClN3O2
• 平均质量: 371.86058
• 单一同位素质量: 371.14005464
• SMILES: c1(C(=O)N2[C@@H]3CN(C[C@H](C2)CC3)Cc2ccccc2)c(=O)[nH]cc(c1)Cl
• Canonical SMILES: Clc1c[nH]c(=O)c(c1)C(=O)N1C[C@@H]2CC[C@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C20H22ClN3O2/c21-16-8-18(19(25)22-9-16)20(26)24-12-15-6-7-17(24)13-23(11-15)10-14-4-2-1-3-5-14/h1-5,8-9,15,17H,6-7,10-13H2,(H,22,25)/t15-,17+/m1/s1
• InChIKey: BHUZGUNVCYAFFK-WBVHZDCISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.370322
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1842961
• LogD (pH = 7.4): 0.49032074
• Log P: 1.5214242
• 摩尔折射率: 102.9355 cm^3
• 极化性: 39.22052 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.68
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3