(3S,4R)-4-(pyridin-4-yl)-1-(thiophen-3-ylmethyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 368792
• 分子式: C15H16N2O2S
• 平均质量: 288.36474
• 单一同位素质量: 288.09324876
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cscc1)c1ccncc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccncc1)Cc1cscc1
• InChI: InChI=1S/C15H16N2O2S/c18-15(19)14-9-17(7-11-3-6-20-10-11)8-13(14)12-1-4-16-5-2-12/h1-6,10,13-14H,7-9H2,(H,18,19)/t13-,14+/m0/s1
• InChIKey: QSJVPHHWJDWTRF-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5856993
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0072618
• LogD (pH = 7.4): -0.97205126
• Log P: -0.970644
• 摩尔折射率: 77.7431 cm^3
• 极化性: 30.038593 Å^3
• 极化表面积: 53.43 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: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -3.14
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4