(3S,4S)-4-cyclopropyl-1-(pyridine-3-sulfonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 761862
• 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)C1CC1)C(=O)O)c1cnccc1
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)S(=O)(=O)c1cccnc1
• InChI: InChI=1S/C13H16N2O4S/c16-13(17)12-8-15(7-11(12)9-3-4-9)20(18,19)10-2-1-5-14-6-10/h1-2,5-6,9,11-12H,3-4,7-8H2,(H,16,17)/t11-,12+/m0/s1
• InChIKey: ZBUWZPVNXCGLIJ-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-(pyridine-3-sulfonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-(pyridine-3-sulfonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-(pyridin-3-ylsulfonyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.36847
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8961809
• LogD (pH = 7.4): -3.1856039
• Log P: 0.22624041
• 摩尔折射率: 71.2983 cm^3
• 极化性: 28.596027 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: 0.93
• LOG S: -1.76
• 极化表面积: 87.57 Å^2
• 可自由旋转的化学键: 3