(3S,4S)-1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 313626
• 分子式: C15H17N3O5S
• 平均质量: 351.37758
• 单一同位素质量: 351.08889166
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1C[C@H]([C@@H](C1)c1ncccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccn1)S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C15H17N3O5S/c1-9-14(10(2)23-17-9)24(21,22)18-7-11(12(8-18)15(19)20)13-5-3-4-6-16-13/h3-6,11-12H,7-8H2,1-2H3,(H,19,20)/t11-,12-/m1/s1
• InChIKey: UMVDVYBKKHVDKG-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-(dimethyl-1,2-oxazol-4-ylsulfonyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(3,5-dimethylisoxazol-4-yl)sulfonyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6344552
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7616262
• LogD (pH = 7.4): -3.2766883
• Log P: -0.95311946
• 摩尔折射率: 84.7542 cm^3
• 极化性: 32.980778 Å^3
• 极化表面积: 113.6 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: 7
• 质子供体: 1
• Log P: 0.41
• LOG S: -0.42
• 极化表面积: 113.6 Å^2
• 可自由旋转的化学键: 3