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

• ChemBase编号: 487066
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: N1(C(=O)c2c(n[nH]c2)CCC)C[C@H]([C@@H](C1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1C[C@H]([C@@H](C1)c1ccccc1OC)C(=O)O
• InChI: InChI=1S/C19H23N3O4/c1-3-6-16-13(9-20-21-16)18(23)22-10-14(15(11-22)19(24)25)12-7-4-5-8-17(12)26-2/h4-5,7-9,14-15H,3,6,10-11H2,1-2H3,(H,20,21)(H,24,25)/t14-,15+/m0/s1
• InChIKey: XROHGSOGVQOFCN-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8531404
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.31638566
• LogD (pH = 7.4): -1.2647746
• Log P: 1.8714833
• 摩尔折射率: 97.0933 cm^3
• 极化性: 36.565804 Å^3
• 极化表面积: 95.52 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: 2
• Log P: 1.88
• LOG S: -3.41
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 6