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

• ChemBase编号: 323654
• 分子式: C20H25NO5
• 平均质量: 359.4162
• 单一同位素质量: 359.17327291
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCC1CCCC1)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2)CCC1CCCC1
• InChI: InChI=1S/C20H25NO5/c22-19(8-5-13-3-1-2-4-13)21-10-15(16(11-21)20(23)24)14-6-7-17-18(9-14)26-12-25-17/h6-7,9,13,15-16H,1-5,8,10-12H2,(H,23,24)/t15-,16+/m0/s1
• InChIKey: SBXQGTOAYYCOGV-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(3-cyclopentylpropanoyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(3-cyclopentylpropanoyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(1,3-benzodioxol-5-yl)-1-(3-cyclopentylpropanoyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9090188
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0286139
• LogD (pH = 7.4): -0.58328635
• Log P: 2.6256273
• 摩尔折射率: 93.997 cm^3
• 极化性: 37.035183 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.64
• LOG S: -4.93
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 5