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

• ChemBase编号: 380370
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: N1(C(=O)c2nn(cc2)CC)C[C@H]([C@@H](C1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: CCn1ccc(n1)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1OC)C(=O)O
• InChI: InChI=1S/C18H21N3O4/c1-3-21-9-8-15(19-21)17(22)20-10-13(14(11-20)18(23)24)12-6-4-5-7-16(12)25-2/h4-9,13-14H,3,10-11H2,1-2H3,(H,23,24)/t13-,14+/m0/s1
• InChIKey: MVHKEIFNCYDGLG-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8035414
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13156286
• LogD (pH = 7.4): -1.6934875
• Log P: 1.5673115
• 摩尔折射率: 102.8665 cm^3
• 极化性: 34.736855 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: 0.12
• LOG S: -3.12
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5