(3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(cyclopentylcarbamoyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 654794
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: N1(C(=O)NC2CCCC2)C[C@H]([C@@H](C1)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2)NC1CCCC1
• InChI: InChI=1S/C18H22N2O5/c21-17(22)14-9-20(18(23)19-12-3-1-2-4-12)8-13(14)11-5-6-15-16(7-11)25-10-24-15/h5-7,12-14H,1-4,8-10H2,(H,19,23)(H,21,22)/t13-,14+/m0/s1
• InChIKey: QJGORTKTOFRGJB-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(cyclopentylcarbamoyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(cyclopentylcarbamoyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(1,3-benzodioxol-5-yl)-1-[(cyclopentylamino)carbonyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9891574
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.04845221
• LogD (pH = 7.4): -1.5969055
• Log P: 1.5683559
• 摩尔折射率: 88.2063 cm^3
• 极化性: 34.526814 Å^3
• 极化表面积: 88.1 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: 2.65
• LOG S: -3.99
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 3