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

• ChemBase编号: 554454
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: [C@@H]1([C@H](c2cc3c(OCO3)cc2)CN(C1)Cc1nc(c[nH]1)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccc2c(c1)OCO2)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C17H19N3O4/c1-10-5-18-16(19-10)8-20-6-12(13(7-20)17(21)22)11-2-3-14-15(4-11)24-9-23-14/h2-5,12-13H,6-9H2,1H3,(H,18,19)(H,21,22)/t12-,13+/m0/s1
• InChIKey: OGQQALYLVHPZEF-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9116127
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7608353
• LogD (pH = 7.4): -1.8727288
• Log P: -1.7577691
• 摩尔折射率: 85.4344 cm^3
• 极化性: 33.366455 Å^3
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.66
• LOG S: -5.09
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 4