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

• ChemBase编号: 396607
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1C[C@H]([C@@H](C1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cc(n(n1)CC)C
• InChI: InChI=1S/C19H23N3O4/c1-4-22-12(2)8-17(20-22)18(23)21-10-15(16(11-21)19(24)25)13-6-5-7-14(9-13)26-3/h5-9,15-16H,4,10-11H2,1-3H3,(H,24,25)/t15-,16+/m0/s1
• InChIKey: MOPXEUJKISXEPH-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.874587
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.13643228
• LogD (pH = 7.4): -1.4597851
• Log P: 1.7668729
• 摩尔折射率: 108.0162 cm^3
• 极化性: 36.493023 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• 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