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

• ChemBase编号: 742723
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1([C@H]2C[C@@](C1)(CC(C2)(C)C)C)C(=O)CCn1c(=O)cccc1C
• Canonical SMILES: O=C(N1C[C@@]2(C[C@H]1CC(C2)(C)C)C)CCn1c(C)cccc1=O
• InChI: InChI=1S/C19H28N2O2/c1-14-6-5-7-16(22)20(14)9-8-17(23)21-13-19(4)11-15(21)10-18(2,3)12-19/h5-7,15H,8-13H2,1-4H3/t15-,19-/m1/s1
• InChIKey: JKBGDAYPYSDBTP-DNVCBOLYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0092244
• LogD (pH = 7.4): 2.0092251
• Log P: 2.0092251
• 摩尔折射率: 93.7357 cm^3
• 极化性: 35.470116 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.2
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 3