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

• ChemBase编号: 582552
• 分子式: C18H20ClN3O4
• 平均质量: 377.8221
• 单一同位素质量: 377.11423382
• SMILES: c1(n(nc(c1Cl)C)C)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)c1n(C)nc(c1Cl)C
• InChI: InChI=1S/C18H20ClN3O4/c1-10-15(19)16(21(2)20-10)17(23)22-8-13(14(9-22)18(24)25)11-5-4-6-12(7-11)26-3/h4-7,13-14H,8-9H2,1-3H3,(H,24,25)/t13-,14+/m0/s1
• InChIKey: SVNHTVVYWXYKOY-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8952112
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13163462
• LogD (pH = 7.4): -1.7367132
• Log P: 1.4800693
• 摩尔折射率: 107.7637 cm^3
• 极化性: 36.62888 Å^3
• 极化表面积: 84.66 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: 1
• Log P: 1.51
• LOG S: -3.24
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4