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

• ChemBase编号: 624553
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: [C@@H]1([C@H](c2c(OC)cccc2)CN(C1)Cc1oc(c2n[nH]cc2)cc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)Cc1ccc(o1)c1cc[nH]n1
• InChI: InChI=1S/C20H21N3O4/c1-26-18-5-3-2-4-14(18)15-11-23(12-16(15)20(24)25)10-13-6-7-19(27-13)17-8-9-21-22-17/h2-9,15-16H,10-12H2,1H3,(H,21,22)(H,24,25)/t15-,16+/m0/s1
• InChIKey: MPEXXEZNPUDLDK-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6471722
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.37665322
• LogD (pH = 7.4): -0.3750548
• Log P: -0.37310544
• 摩尔折射率: 99.9774 cm^3
• 极化性: 39.42984 Å^3
• 极化表面积: 91.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.29
• LOG S: -5.9
• 极化表面积: 91.59 Å^2
• 可自由旋转的化学键: 6