6,8-dimethyl-3-{[3-(pyridin-2-yl)azetidin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 715065
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2C)C)CN1CC(C1)c1ncccc1
• Canonical SMILES: Cc1cc(C)c2c(c1)cc(c(=O)[nH]2)CN1CC(C1)c1ccccn1
• InChI: InChI=1S/C20H21N3O/c1-13-7-14(2)19-15(8-13)9-16(20(24)22-19)10-23-11-17(12-23)18-5-3-4-6-21-18/h3-9,17H,10-12H2,1-2H3,(H,22,24)
• InChIKey: DGWGUQKASUWODO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,8-dimethyl-3-{[3-(pyridin-2-yl)azetidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6,8-dimethyl-3-{[3-(pyridin-2-yl)azetidin-1-yl]methyl}-1H-quinolin-2-one
• 别名: 6,8-dimethyl-3-{[3-(2-pyridinyl)-1-azetidinyl]methyl}-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 14.025825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.78695154
• LogD (pH = 7.4): 2.5162466
• Log P: 3.0535884
• 摩尔折射率: 97.941 cm^3
• 极化性: 36.472183 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 2.66
• LOG S: -2.5
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3