1-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-4-(2-methylpropyl)-1,4-diazepan-5-one

• ChemBase编号: 695304
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: N1(C(=O)CCN(Cc2cc3c(N(CCC3)C)cc2)CC1)CC(C)C
• Canonical SMILES: CC(CN1CCN(CCC1=O)Cc1ccc2c(c1)CCCN2C)C
• InChI: InChI=1S/C20H31N3O/c1-16(2)14-23-12-11-22(10-8-20(23)24)15-17-6-7-19-18(13-17)5-4-9-21(19)3/h6-7,13,16H,4-5,8-12,14-15H2,1-3H3
• InChIKey: CHGWUSMXEVIOJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-4-(2-methylpropyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-4-(2-methylpropyl)-1,4-diazepan-5-one
• 别名: 4-isobutyl-1-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.65832
• LogD (pH = 7.4): 2.403253
• Log P: 2.9353273
• 摩尔折射率: 101.1147 cm^3
• 极化性: 38.454594 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.27
• LOG S: -2.33
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3