(3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(1-methyl-1H-pyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 788941
• 分子式: C17H17N3O5
• 平均质量: 343.33398
• 单一同位素质量: 343.11682066
• SMILES: N1(C(=O)c2cn(nc2)C)C[C@H]([C@@H](C1)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: Cn1ncc(c1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H17N3O5/c1-19-6-11(5-18-19)16(21)20-7-12(13(8-20)17(22)23)10-2-3-14-15(4-10)25-9-24-14/h2-6,12-13H,7-9H2,1H3,(H,22,23)/t12-,13+/m0/s1
• InChIKey: PDFAWIPWHLSDMT-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5567627
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3333032
• LogD (pH = 7.4): -2.752695
• Log P: 0.605558
• 摩尔折射率: 97.7936 cm^3
• 极化性: 32.910694 Å^3
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.16
• LOG S: -3.15
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 3