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

• ChemBase编号: 742229
• 分子式: C17H17NO4S
• 平均质量: 331.38618
• 单一同位素质量: 331.08782903
• SMILES: [C@@H]1([C@H](c2cc3c(OCO3)cc2)CN(C1)Cc1cscc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccc2c(c1)OCO2)Cc1cscc1
• InChI: InChI=1S/C17H17NO4S/c19-17(20)14-8-18(6-11-3-4-23-9-11)7-13(14)12-1-2-15-16(5-12)22-10-21-15/h1-5,9,13-14H,6-8,10H2,(H,19,20)/t13-,14+/m0/s1
• InChIKey: NZJFBFOYNCPAJI-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4866235
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13136499
• LogD (pH = 7.4): -0.13239864
• Log P: -0.129114
• 摩尔折射率: 85.6669 cm^3
• 极化性: 33.43166 Å^3
• 极化表面积: 59.0 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: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -5.91
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4