5-chloro-4,6-dimethyl-3-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 673378
• 分子式: C20H28ClN3O2
• 平均质量: 377.90822
• 单一同位素质量: 377.18700483
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1c(=O)[nH]c(c(c1C)Cl)C)C
• InChI: InChI=1S/C20H28ClN3O2/c1-12(2)7-8-23-9-15-5-6-16(23)11-24(10-15)20(26)17-13(3)18(21)14(4)22-19(17)25/h7,15-16H,5-6,8-11H2,1-4H3,(H,22,25)/t15-,16-/m1/s1
• InChIKey: DXZRMFAIIHVEHP-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-4,6-dimethyl-3-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-chloro-4,6-dimethyl-3-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyridin-2-one
• 别名: 5-chloro-4,6-dimethyl-3-{[(1R*,5R*)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.70067
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.90806645
• LogD (pH = 7.4): 0.83918536
• Log P: 1.7841623
• 摩尔折射率: 107.5422 cm^3
• 极化性: 40.43758 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: 2.42
• LOG S: -4.02
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3