3-{[(3S)-3-(dimethylamino)azepan-1-yl]methyl}-6,8-dimethyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 787534
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2C)C)CN1C[C@@H](N(C)C)CCCC1
• Canonical SMILES: Cc1cc(C)c2c(c1)cc(c(=O)[nH]2)CN1CCCC[C@@H](C1)N(C)C
• InChI: InChI=1S/C20H29N3O/c1-14-9-15(2)19-16(10-14)11-17(20(24)21-19)12-23-8-6-5-7-18(13-23)22(3)4/h9-11,18H,5-8,12-13H2,1-4H3,(H,21,24)/t18-/m0/s1
• InChIKey: HRHPEHFVCIFONN-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3S)-3-(dimethylamino)azepan-1-yl]methyl}-6,8-dimethyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(3S)-3-(dimethylamino)azepan-1-yl]methyl}-6,8-dimethyl-1H-quinolin-2-one
• 别名: 3-{[(3S)-3-(dimethylamino)azepan-1-yl]methyl}-6,8-dimethylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.025868
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5192158
• LogD (pH = 7.4): 0.9726864
• Log P: 3.3762887
• 摩尔折射率: 103.0515 cm^3
• 极化性: 38.598606 Å^3
• 极化表面积: 35.58 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: 3.47
• LOG S: -4.55
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3