(3S,4S)-4-cyclopropyl-1-{[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 850107
• 分子式: C15H17N3O5S
• 平均质量: 351.37758
• 单一同位素质量: 351.08889166
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)c1oc(c2[nH]ncc2)cc1
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)S(=O)(=O)c1ccc(o1)c1[nH]ncc1
• InChI: InChI=1S/C15H17N3O5S/c19-15(20)11-8-18(7-10(11)9-1-2-9)24(21,22)14-4-3-13(23-14)12-5-6-16-17-12/h3-6,9-11H,1-2,7-8H2,(H,16,17)(H,19,20)/t10-,11+/m0/s1
• InChIKey: HFKOAKUDNHZOHB-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-{[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[5-(2H-pyrazol-3-yl)furan-2-ylsulfonyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-{[5-(1H-pyrazol-5-yl)-2-furyl]sulfonyl}pyrrolidine-3-carboxylic acid

理论计算性质

Provided by Chembridge

• 极化表面积: 116.5 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.19

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 4.008523
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0377129
• LogD (pH = 7.4): -2.690863
• Log P: 0.46486098
• 摩尔折射率: 83.8005 cm^3
• 极化性: 34.129402 Å^3
• 极化表面积: 116.5 Å^2