2-(azepan-1-yl)-2-{4-[(pyrrolidine-1-carbonyl)amino]phenyl}acetic acid

• ChemBase编号: 440287
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C(=O)(N1CCCC1)Nc1ccc(C(N2CCCCCC2)C(=O)O)cc1
• Canonical SMILES: O=C(N1CCCC1)Nc1ccc(cc1)C(N1CCCCCC1)C(=O)O
• InChI: InChI=1S/C19H27N3O3/c23-18(24)17(21-11-3-1-2-4-12-21)15-7-9-16(10-8-15)20-19(25)22-13-5-6-14-22/h7-10,17H,1-6,11-14H2,(H,20,25)(H,23,24)
• InChIKey: WMTKRJPKNPMYFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(azepan-1-yl)-2-{4-[(pyrrolidine-1-carbonyl)amino]phenyl}acetic acid
• IUPAC传统名: azepan-1-yl[4-(pyrrolidine-1-carbonylamino)phenyl]acetic acid
• 别名: azepan-1-yl{4-[(pyrrolidin-1-ylcarbonyl)amino]phenyl}acetic acid

理论计算性质

JChem

• Acid pKa: 1.2243797
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.07390185
• LogD (pH = 7.4): -0.07465627
• Log P: -0.07391012
• 摩尔折射率: 98.0477 cm^3
• 极化性: 37.182697 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: 2.3
• LOG S: -5.75
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4