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

• ChemBase编号: 480776
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(c(n(nc1)CCC)C)CN1C[C@H]([C@H](c2cc3c(OCO3)cc2)C1)C(=O)O
• Canonical SMILES: CCCn1ncc(c1C)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H25N3O4/c1-3-6-23-13(2)15(8-21-23)9-22-10-16(17(11-22)20(24)25)14-4-5-18-19(7-14)27-12-26-18/h4-5,7-8,16-17H,3,6,9-12H2,1-2H3,(H,24,25)/t16-,17+/m0/s1
• InChIKey: KKZDUMRJNQMOGM-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8996053
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4034038
• LogD (pH = 7.4): -0.41020852
• Log P: -0.40299317
• 摩尔折射率: 111.8868 cm^3
• 极化性: 38.780174 Å^3
• 极化表面积: 76.82 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: 6
• 质子供体: 1
• Log P: 2.39
• LOG S: -6.02
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 6