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

• ChemBase编号: 530277
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: [C@@H]1([C@H](c2cc3c(OCO3)cc2)CN(C1)Cc1n[nH]c(c1)C(C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccc2c(c1)OCO2)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C20H25N3O4/c1-20(2,3)18-7-13(21-22-18)8-23-9-14(15(10-23)19(24)25)12-4-5-16-17(6-12)27-11-26-16/h4-7,14-15H,8-11H2,1-3H3,(H,21,22)(H,24,25)/t14-,15+/m0/s1
• InChIKey: UXFFBXLJVJPZPE-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.693858
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.05599969
• LogD (pH = 7.4): -0.13684055
• Log P: -0.056404207
• 摩尔折射率: 100.2697 cm^3
• 极化性: 38.858315 Å^3
• 极化表面积: 87.68 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: 6
• 质子供体: 2
• Log P: 2.71
• LOG S: -6.29
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 5