(3S,4R)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 596610
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: [C@@H]1([C@H](c2c(OC)cccc2)CN(C1)Cc1n[nH]c(c1)C(C)(C)C)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C20H27N3O3/c1-20(2,3)18-9-13(21-22-18)10-23-11-15(16(12-23)19(24)25)14-7-5-6-8-17(14)26-4/h5-9,15-16H,10-12H2,1-4H3,(H,21,22)(H,24,25)/t15-,16+/m0/s1
• InChIKey: AUVWETJDMILQBZ-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.968548
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.16455826
• LogD (pH = 7.4): 0.105287544
• Log P: 0.16345479
• 摩尔折射率: 100.966 cm^3
• 极化性: 38.89028 Å^3
• 极化表面积: 78.45 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: 2.76
• LOG S: -6.23
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 6