4-{[(3R,4S)-3-(2H-1,3-benzodioxol-5-yl)-4-carboxypyrrolidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 755316
• 分子式: C17H17N3O6
• 平均质量: 359.33338
• 单一同位素质量: 359.11173528
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1C[C@H]([C@H](c2cc3c(OCO3)cc2)C1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccc2c(c1)OCO2)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C17H17N3O6/c21-16(22)12-7-20(5-10-4-18-19-15(10)17(23)24)6-11(12)9-1-2-13-14(3-9)26-8-25-13/h1-4,11-12H,5-8H2,(H,18,19)(H,21,22)(H,23,24)/t11-,12+/m0/s1
• InChIKey: WFYNWGIVQMVJPT-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3R,4S)-3-(2H-1,3-benzodioxol-5-yl)-4-carboxypyrrolidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{[(3R,4S)-3-(2H-1,3-benzodioxol-5-yl)-4-carboxypyrrolidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[(3R*,4S*)-3-(1,3-benzodioxol-5-yl)-4-carboxypyrrolidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.3839686
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -3.8965619
• LogD (pH = 7.4): -5.028122
• Log P: -1.8383794
• 摩尔折射率: 89.1327 cm^3
• 极化性: 34.04246 Å^3
• 极化表面积: 124.98 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: 8
• 质子供体: 3
• Log P: 0.5
• LOG S: -4.32
• 极化表面积: 124.98 Å^2
• 可自由旋转的化学键: 5