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

• ChemBase编号: 863472
• 分子式: C20H20ClN3O3
• 平均质量: 385.8441
• 单一同位素质量: 385.1193192
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4ccccc4)C[C@@H](C2)CC3)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C20H20ClN3O3/c21-17-8-15(9-22-18(17)25)20(27)24-11-13-6-7-16(24)12-23(10-13)19(26)14-4-2-1-3-5-14/h1-5,8-9,13,16H,6-7,10-12H2,(H,22,25)/t13-,16+/m0/s1
• InChIKey: LPAQSYCBNQNSSL-XJKSGUPXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.242596
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2513137
• LogD (pH = 7.4): 1.2459008
• Log P: 1.2513855
• 摩尔折射率: 103.2646 cm^3
• 极化性: 38.739803 Å^3
• 极化表面积: 69.72 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: -0.47
• LOG S: -2.92
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 2