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

• ChemBase编号: 358444
• 分子式: C13H18N2O5S
• 平均质量: 314.35742
• 单一同位素质量: 314.09364269
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C13H18N2O5S/c1-7-12(8(2)20-14-7)21(18,19)15-5-10(9-3-4-9)11(6-15)13(16)17/h9-11H,3-6H2,1-2H3,(H,16,17)/t10-,11+/m0/s1
• InChIKey: VSMKUOWQZKUIHM-WDEREUQCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8747346
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4908123
• LogD (pH = 7.4): -3.0871453
• Log P: 0.13938974
• 摩尔折射率: 74.6384 cm^3
• 极化性: 29.115448 Å^3
• 极化表面积: 100.71 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: 6
• 质子供体: 1
• Log P: 0.8
• LOG S: -1.78
• 极化表面积: 100.71 Å^2
• 可自由旋转的化学键: 3