1-(3-{[(adamantan-1-yl)amino]methyl}-7-methoxyquinolin-2-yl)-4-[2-(dimethylamino)ethyl]-1,4-diazepan-5-one

• ChemBase编号: 490833
• 分子式: C30H43N5O2
• 平均质量: 505.69472
• 单一同位素质量: 505.34167564
• SMILES: c1(nc2c(cc1CNC13CC4CC(C1)CC(C3)C4)ccc(c2)OC)N1CCC(=O)N(CC1)CCN(C)C
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CNC12CC3CC(C2)CC(C1)C3)N1CCC(=O)N(CC1)CCN(C)C
• InChI: InChI=1S/C30H43N5O2/c1-33(2)8-9-34-10-11-35(7-6-28(34)36)29-25(15-24-4-5-26(37-3)16-27(24)32-29)20-31-30-17-21-12-22(18-30)14-23(13-21)19-30/h4-5,15-16,21-23,31H,6-14,17-20H2,1-3H3
• InChIKey: HYQVCRVSHKPMCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[(adamantan-1-yl)amino]methyl}-7-methoxyquinolin-2-yl)-4-[2-(dimethylamino)ethyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-{3-[(adamantan-1-ylamino)methyl]-7-methoxyquinolin-2-yl}-4-[2-(dimethylamino)ethyl]-1,4-diazepan-5-one
• 别名: 1-{3-[(1-adamantylamino)methyl]-7-methoxy-2-quinolinyl}-4-[2-(dimethylamino)ethyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.554756
• LogD (pH = 7.4): 0.10981793
• Log P: 3.528011
• 摩尔折射率: 148.4991 cm^3
• 极化性: 58.784832 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.94
• LOG S: -3.55
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 6