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

• ChemBase编号: 639354
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2cc3c(OCO3)cc2)C(=O)O)c(n(c(c1)C)C)C
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccc2c(c1)OCO2)C(=O)c1cc(n(c1C)C)C
• InChI: InChI=1S/C20H22N2O5/c1-11-6-14(12(2)21(11)3)19(23)22-8-15(16(9-22)20(24)25)13-4-5-17-18(7-13)27-10-26-17/h4-7,15-16H,8-10H2,1-3H3,(H,24,25)/t15-,16+/m0/s1
• InChIKey: RLBUARQCNZNBBW-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 3.9787645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3504964
• LogD (pH = 7.4): -1.2907449
• Log P: 1.8803807
• 摩尔折射率: 98.8451 cm^3
• 极化性: 37.27123 Å^3
• 极化表面积: 81.0 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.35
• 极化表面积: 81.0 Å^2