(3S,4R)-1-(2-methanesulfonylethyl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 450842
• 分子式: C13H18N2O4S
• 平均质量: 298.35802
• 单一同位素质量: 298.09872807
• SMILES: [C@@H]1([C@@H](CN(C1)CCS(=O)(=O)C)c1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1cccnc1)CCS(=O)(=O)C
• InChI: InChI=1S/C13H18N2O4S/c1-20(18,19)6-5-15-8-11(12(9-15)13(16)17)10-3-2-4-14-7-10/h2-4,7,11-12H,5-6,8-9H2,1H3,(H,16,17)/t11-,12+/m0/s1
• InChIKey: YBNKXSZILFIUDQ-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2-methanesulfonylethyl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(2-methanesulfonylethyl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[2-(methylsulfonyl)ethyl]-4-(3-pyridinyl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7614307
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.7616694
• LogD (pH = 7.4): -4.0562
• Log P: -3.7690215
• 摩尔折射率: 74.0921 cm^3
• 极化性: 29.708817 Å^3
• 极化表面积: 87.57 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: 6
• 质子供体: 1
• Log P: -0.8
• LOG S: -1.46
• 极化表面积: 87.57 Å^2
• 可自由旋转的化学键: 5