(3S,4S)-4-cyclopropyl-1-[(1-propyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 837022
• 分子式: C14H21N3O4S
• 平均质量: 327.39924
• 单一同位素质量: 327.12527717
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)c1cn(nc1)CCC
• Canonical SMILES: CCCn1ncc(c1)S(=O)(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C14H21N3O4S/c1-2-5-16-7-11(6-15-16)22(20,21)17-8-12(10-3-4-10)13(9-17)14(18)19/h6-7,10,12-13H,2-5,8-9H2,1H3,(H,18,19)/t12-,13+/m0/s1
• InChIKey: YBEKHKGMVGRETK-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[(1-propyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-(1-propylpyrazol-4-ylsulfonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[(1-propyl-1H-pyrazol-4-yl)sulfonyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.413595
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3239511
• LogD (pH = 7.4): -2.648466
• Log P: 0.7511032
• 摩尔折射率: 91.6312 cm^3
• 极化性: 31.775871 Å^3
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.41
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 5