5-chloro-3-[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octane-3-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 423650
• 分子式: C14H17ClN2O3
• 平均质量: 296.74938
• 单一同位素质量: 296.09277009
• SMILES: c1(C(=O)N2C[C@H]3[C@H]([C@@H](C2)CC3)OC)c(=O)[nH]cc(c1)Cl
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)c1cc(Cl)c[nH]c1=O
• InChI: InChI=1S/C14H17ClN2O3/c1-20-12-8-2-3-9(12)7-17(6-8)14(19)11-4-10(15)5-16-13(11)18/h4-5,8-9,12H,2-3,6-7H2,1H3,(H,16,18)/t8-,9+,12+
• InChIKey: QBNSQBBRHBNZDB-GDGBQDQQSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octane-3-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-chloro-3-[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octane-3-carbonyl]-1H-pyridin-2-one
• 别名: 5-chloro-3-{[(8-syn)-8-methoxy-3-azabicyclo[3.2.1]oct-3-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.237261
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.20914696
• LogD (pH = 7.4): 0.20366637
• Log P: 0.20921825
• 摩尔折射率: 75.9575 cm^3
• 极化性: 28.87556 Å^3
• 极化表面积: 58.64 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: -0.67
• LOG S: -2.1
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 2