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

• ChemBase编号: 651472
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2c(OC)cccc2)C(=O)O)n(nc(c1)C)CC
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cc(nn1CC)C
• InChI: InChI=1S/C19H23N3O4/c1-4-22-16(9-12(2)20-22)18(23)21-10-14(15(11-21)19(24)25)13-7-5-6-8-17(13)26-3/h5-9,14-15H,4,10-11H2,1-3H3,(H,24,25)/t14-,15+/m0/s1
• InChIKey: JXZOLSWISBWKHD-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -0.29695457
• LogD (pH = 7.4): -1.938137
• Log P: 1.2328326
• 摩尔折射率: 107.7075 cm^3
• 极化性: 36.48945 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.9848328
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: 0.58
• LOG S: -2.3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1