2-[1-(2,6,8-trimethylquinoline-4-carbonyl)-1,4-diazepan-6-yl]acetic acid

• ChemBase编号: 613236
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(C(=O)N2CC(CC(=O)O)CNCC2)c2c(nc(c1)C)c(cc(c2)C)C
• Canonical SMILES: OC(=O)CC1CNCCN(C1)C(=O)c1cc(C)nc2c1cc(C)cc2C
• InChI: InChI=1S/C20H25N3O3/c1-12-6-13(2)19-16(7-12)17(8-14(3)22-19)20(26)23-5-4-21-10-15(11-23)9-18(24)25/h6-8,15,21H,4-5,9-11H2,1-3H3,(H,24,25)
• InChIKey: QQXGYPIUGTXRJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,6,8-trimethylquinoline-4-carbonyl)-1,4-diazepan-6-yl]acetic acid
• IUPAC传统名: [1-(2,6,8-trimethylquinoline-4-carbonyl)-1,4-diazepan-6-yl]acetic acid
• 别名: {1-[(2,6,8-trimethylquinolin-4-yl)carbonyl]-1,4-diazepan-6-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.2028666
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7741271
• LogD (pH = 7.4): -0.7701218
• Log P: -0.7618178
• 摩尔折射率: 99.8286 cm^3
• 极化性: 39.266487 Å^3
• 极化表面积: 82.53 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: 5
• 质子供体: 2
• Log P: 1.28
• LOG S: -2.88
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 3