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

• ChemBase编号: 502262
• 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)Cc1n(ccn1)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccc2c(c1)OCO2)Cc1nccn1C
• InChI: InChI=1S/C17H19N3O4/c1-19-5-4-18-16(19)9-20-7-12(13(8-20)17(21)22)11-2-3-14-15(6-11)24-10-23-14/h2-6,12-13H,7-10H2,1H3,(H,21,22)/t12-,13+/m0/s1
• InChIKey: YMWDOQKATORTLA-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-imidazol-2-yl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(1,3-benzodioxol-5-yl)-1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.875312
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5878942
• LogD (pH = 7.4): -1.686822
• Log P: -1.585679
• 摩尔折射率: 85.7396 cm^3
• 极化性: 33.36173 Å^3
• 极化表面积: 76.82 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: 1
• Log P: 1.44
• LOG S: -4.9
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 4