1-methyl-3-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 636848
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(C(=O)N2[C@H]3CC(=O)NC[C@@H]2CC3)c(=O)n(c2c(c1)CCCC2)C
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)c1cc2CCCCc2n(c1=O)C
• InChI: InChI=1S/C18H23N3O3/c1-20-15-5-3-2-4-11(15)8-14(17(20)23)18(24)21-12-6-7-13(21)10-19-16(22)9-12/h8,12-13H,2-7,9-10H2,1H3,(H,19,22)/t12-,13+/m1/s1
• InChIKey: DPZWOVFLILDPAU-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 1-methyl-3-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-5,6,7,8-tetrahydroquinolin-2-one
• 别名: 1-methyl-3-{[(1S*,6R*)-4-oxo-3,9-diazabicyclo[4.2.1]non-9-yl]carbonyl}-5,6,7,8-tetrahydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.327506
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.09747542
• LogD (pH = 7.4): -0.09747419
• Log P: -0.09747413
• 摩尔折射率: 90.4711 cm^3
• 极化性: 34.144035 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.08
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 1