(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(3-methyl-1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 757248
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2c(c(OC)ccc2)OC)C(=O)O)[nH]nc(c1)C
• Canonical SMILES: COc1cccc(c1OC)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C18H21N3O5/c1-10-7-14(20-19-10)17(22)21-8-12(13(9-21)18(23)24)11-5-4-6-15(25-2)16(11)26-3/h4-7,12-13H,8-9H2,1-3H3,(H,19,20)(H,23,24)/t12-,13+/m0/s1
• InChIKey: YOVGBXXXRHIDLI-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(3-methyl-1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(5-methyl-2H-pyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2,3-dimethoxyphenyl)-1-[(3-methyl-1H-pyrazol-5-yl)carbonyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7644804
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.155602
• LogD (pH = 7.4): -2.6912506
• Log P: 0.47086075
• 摩尔折射率: 94.2061 cm^3
• 极化性: 35.452595 Å^3
• 极化表面积: 104.75 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: 6
• 质子供体: 2
• Log P: 0.02
• LOG S: -3.15
• 极化表面积: 104.75 Å^2
• 可自由旋转的化学键: 5