2-[6-hydroxy-4-(quinoline-3-carbonyl)-1,4-diazepan-1-yl]acetic acid

• ChemBase编号: 686817
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: N1(C(=O)c2cc3c(nc2)cccc3)CC(CN(CC(=O)O)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1cnc2c(c1)cccc2)CC(=O)O
• InChI: InChI=1S/C17H19N3O4/c21-14-9-19(11-16(22)23)5-6-20(10-14)17(24)13-7-12-3-1-2-4-15(12)18-8-13/h1-4,7-8,14,21H,5-6,9-11H2,(H,22,23)
• InChIKey: RYSOICIDRFRUFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-hydroxy-4-(quinoline-3-carbonyl)-1,4-diazepan-1-yl]acetic acid
• IUPAC传统名: [6-hydroxy-4-(quinoline-3-carbonyl)-1,4-diazepan-1-yl]acetic acid
• 别名: [6-hydroxy-4-(quinolin-3-ylcarbonyl)-1,4-diazepan-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 0.87855834
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.593143
• LogD (pH = 7.4): -2.68451
• Log P: -2.595421
• 摩尔折射率: 86.9483 cm^3
• 极化性: 34.606407 Å^3
• 极化表面积: 93.97 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: 6
• 质子供体: 2
• Log P: 0.28
• LOG S: -5.22
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 3