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

• ChemBase编号: 702528
• 分子式: C16H22ClN3O3
• 平均质量: 339.81718
• 单一同位素质量: 339.13496926
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CCOC)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C16H22ClN3O3/c1-23-5-4-19-8-11-2-3-13(19)10-20(9-11)16(22)12-6-14(17)15(21)18-7-12/h6-7,11,13H,2-5,8-10H2,1H3,(H,18,21)/t11-,13-/m1/s1
• InChIKey: GJEJHWMYOPIJLN-DGCLKSJQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.30303
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6907427
• LogD (pH = 7.4): -0.9338973
• Log P: -0.14348617
• 摩尔折射率: 89.3664 cm^3
• 极化性: 34.069523 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.84
• LOG S: -2.27
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4