3-amino-1-({4-[2-oxo-2-(piperidin-1-yl)ethoxy]phenyl}methyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 607259
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: C1(C(=O)O)(CN(CC1)Cc1ccc(OCC(=O)N2CCCCC2)cc1)N
• Canonical SMILES: O=C(N1CCCCC1)COc1ccc(cc1)CN1CCC(C1)(N)C(=O)O
• InChI: InChI=1S/C19H27N3O4/c20-19(18(24)25)8-11-21(14-19)12-15-4-6-16(7-5-15)26-13-17(23)22-9-2-1-3-10-22/h4-7H,1-3,8-14,20H2,(H,24,25)
• InChIKey: ZKENTCUTHJCQEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-({4-[2-oxo-2-(piperidin-1-yl)ethoxy]phenyl}methyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: 3-amino-1-({4-[2-oxo-2-(piperidin-1-yl)ethoxy]phenyl}methyl)pyrrolidine-3-carboxylic acid
• 别名: 3-amino-1-[4-(2-oxo-2-piperidin-1-ylethoxy)benzyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2937226
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9635036
• LogD (pH = 7.4): -1.829406
• Log P: -1.8289031
• 摩尔折射率: 97.5469 cm^3
• 极化性: 38.275604 Å^3
• 极化表面积: 96.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.83
• LOG S: -4.61
• 极化表面积: 96.1 Å^2
• 可自由旋转的化学键: 6