3-methoxy-1-{2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 371655
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)Cn2c(=O)c(ccc2)OC)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C18H26N2O3/c1-17(2)8-13-9-18(3,11-17)12-20(13)15(21)10-19-7-5-6-14(23-4)16(19)22/h5-7,13H,8-12H2,1-4H3/t13-,18-/m1/s1
• InChIKey: YOGMVDOGEPODCK-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-{2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-methoxy-1-{2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl}pyridin-2-one
• 别名: 3-methoxy-1-{2-oxo-2-[(1S*,5R*)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]ethyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.252392
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4361427
• LogD (pH = 7.4): 1.4361427
• Log P: 1.4361427
• 摩尔折射率: 89.9358 cm^3
• 极化性: 34.331398 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.57
• LOG S: -3.72
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 3