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

• ChemBase编号: 716040
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2cc(OC)ccc2)C(=O)O)[nH]nc(c1)C
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C17H19N3O4/c1-10-6-15(19-18-10)16(21)20-8-13(14(9-20)17(22)23)11-4-3-5-12(7-11)24-2/h3-7,13-14H,8-9H2,1-2H3,(H,18,19)(H,22,23)/t13-,14+/m0/s1
• InChIKey: SNCUAHKTZQNUTC-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8713193
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.89229614
• LogD (pH = 7.4): -2.4830089
• Log P: 0.643684
• 摩尔折射率: 87.7429 cm^3
• 极化性: 32.903847 Å^3
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.08
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 4