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

• ChemBase编号: 851381
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1cn(nc1)C)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C19H23N3O4/c1-21-10-13(9-20-21)7-8-18(23)22-11-15(16(12-22)19(24)25)14-5-3-4-6-17(14)26-2/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3,(H,24,25)/t15-,16+/m0/s1
• InChIKey: BUMYIOUYUQBLTJ-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.969015
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2961182
• LogD (pH = 7.4): -1.9306865
• Log P: 1.2493873
• 摩尔折射率: 107.1423 cm^3
• 极化性: 36.768276 Å^3
• 极化表面积: 84.66 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: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.92
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6