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

• ChemBase编号: 628411
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: [C@@H]1([C@@H](CN(C(=O)Cn2c(c(nc2)C)C)C1)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2)Cn1cnc(c1C)C
• InChI: InChI=1S/C19H21N3O5/c1-11-12(2)22(9-20-11)8-18(23)21-6-14(15(7-21)19(24)25)13-3-4-16-17(5-13)27-10-26-16/h3-5,9,14-15H,6-8,10H2,1-2H3,(H,24,25)/t14-,15+/m0/s1
• InChIKey: KLOGZAHURCMNFL-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7439432
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.85386187
• LogD (pH = 7.4): -1.3408768
• Log P: -0.83579576
• 摩尔折射率: 95.3113 cm^3
• 极化性: 36.69949 Å^3
• 极化表面积: 93.89 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: 1.71
• LOG S: -3.37
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 4