4-{[(3S,4R)-3-carboxy-4-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 326201
• 分子式: C18H21N3O6
• 平均质量: 375.37584
• 单一同位素质量: 375.14303541
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1C[C@H]([C@H](c2c(c(OC)ccc2)OC)C1)C(=O)O
• Canonical SMILES: COc1c(OC)cccc1[C@@H]1CN(C[C@H]1C(=O)O)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C18H21N3O6/c1-26-14-5-3-4-11(16(14)27-2)12-8-21(9-13(12)17(22)23)7-10-6-19-20-15(10)18(24)25/h3-6,12-13H,7-9H2,1-2H3,(H,19,20)(H,22,23)(H,24,25)/t12-,13+/m0/s1
• InChIKey: UVTCNELFTLDVPY-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.4972064
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -3.7578795
• LogD (pH = 7.4): -4.9552727
• Log P: -1.7598567
• 摩尔折射率: 96.2922 cm^3
• 极化性: 36.57889 Å^3
• 极化表面积: 124.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 3
• Log P: 0.37
• LOG S: -4.32
• 极化表面积: 124.98 Å^2
• 可自由旋转的化学键: 7