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

• ChemBase编号: 568832
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: [C@@H]1([C@H](c2cc3c(OCO3)cc2)CN(C1)Cc1cn(nc1)CC)C(=O)O
• Canonical SMILES: CCn1ncc(c1)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H21N3O4/c1-2-21-8-12(6-19-21)7-20-9-14(15(10-20)18(22)23)13-3-4-16-17(5-13)25-11-24-16/h3-6,8,14-15H,2,7,9-11H2,1H3,(H,22,23)/t14-,15+/m0/s1
• InChIKey: XXWOKCZSNQGDJK-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.806174
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1250979
• LogD (pH = 7.4): -1.1375835
• Log P: -1.1249685
• 摩尔折射率: 102.2131 cm^3
• 极化性: 35.187393 Å^3
• 极化表面积: 76.82 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: 1
• Log P: 1.4
• LOG S: -4.97
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 5