1-cyclopropanecarbonyl-4-[(6-methylquinolin-5-yl)methyl]-1,4-diazepan-6-ol

• ChemBase编号: 431800
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(C(=O)C2CC2)CC(CN(Cc2c3c(nccc3)ccc2C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C1CC1)Cc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C20H25N3O2/c1-14-4-7-19-17(3-2-8-21-19)18(14)13-22-9-10-23(12-16(24)11-22)20(25)15-5-6-15/h2-4,7-8,15-16,24H,5-6,9-13H2,1H3
• InChIKey: QGJFRJJTGDSFQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-4-[(6-methylquinolin-5-yl)methyl]-1,4-diazepan-6-ol
• IUPAC传统名: 1-cyclopropanecarbonyl-4-[(6-methylquinolin-5-yl)methyl]-1,4-diazepan-6-ol
• 别名: 1-(cyclopropylcarbonyl)-4-[(6-methylquinolin-5-yl)methyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496646
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.74115664
• LogD (pH = 7.4): 1.0315629
• Log P: 1.8091938
• 摩尔折射率: 97.2462 cm^3
• 极化性: 39.024662 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.75
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3