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

• ChemBase编号: 836481
• 分子式: C13H16N2O4S
• 平均质量: 296.34214
• 单一同位素质量: 296.083078
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)c1ncccc1)C(=O)O)C1CC1
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccn1)S(=O)(=O)C1CC1
• InChI: InChI=1S/C13H16N2O4S/c16-13(17)11-8-15(20(18,19)9-4-5-9)7-10(11)12-3-1-2-6-14-12/h1-3,6,9-11H,4-5,7-8H2,(H,16,17)/t10-,11-/m1/s1
• InChIKey: HULKEWUVRBVAHX-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(cyclopropanesulfonyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-(cyclopropanesulfonyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-(cyclopropylsulfonyl)-4-(2-pyridinyl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.550733
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.886127
• LogD (pH = 7.4): -3.3536932
• Log P: -1.050083
• 摩尔折射率: 70.8808 cm^3
• 极化性: 28.627558 Å^3
• 极化表面积: 87.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.19
• LOG S: -1.14
• 极化表面积: 87.57 Å^2
• 可自由旋转的化学键: 3