6,8-dimethyl-3-{[(1R,5S)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 824389
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2C)C)CN1C[C@@H]2C(=O)N([C@H](C1)CC2)C
• Canonical SMILES: Cc1cc(C)c2c(c1)cc(c(=O)[nH]2)CN1C[C@H]2CC[C@@H](C1)N(C2=O)C
• InChI: InChI=1S/C20H25N3O2/c1-12-6-13(2)18-15(7-12)8-16(19(24)21-18)10-23-9-14-4-5-17(11-23)22(3)20(14)25/h6-8,14,17H,4-5,9-11H2,1-3H3,(H,21,24)/t14-,17+/m1/s1
• InChIKey: ODDMCTQDOTWJHU-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: 6,8-dimethyl-3-{[(1R,5S)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6,8-dimethyl-3-{[(1R,5S)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-1H-quinolin-2-one
• 别名: 6,8-dimethyl-3-{[(1R*,5S*)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.025819
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.12386436
• LogD (pH = 7.4): 1.6183404
• Log P: 2.2051806
• 摩尔折射率: 100.7649 cm^3
• 极化性: 37.530178 Å^3
• 极化表面积: 52.65 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: 2.44
• LOG S: -3.76
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2