(3R,4R)-N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidine-3-carboxamide

• ChemBase编号: 436270
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1([C@@H]2[C@@H](C(=O)NCc3cc4c(OCO4)cc3)CN(C2)C)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)[C@H]1CN(C[C@@H]1C(=O)NCc1ccc2c(c1)OCO2)C)C
• InChI: InChI=1S/C20H26N4O3/c1-4-18-22-12(2)19(23-18)14-9-24(3)10-15(14)20(25)21-8-13-5-6-16-17(7-13)27-11-26-16/h5-7,14-15H,4,8-11H2,1-3H3,(H,21,25)(H,22,23)/t14-,15-/m0/s1
• InChIKey: CYDPHTRAAGBJQL-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidine-3-carboxamide
• IUPAC传统名: (3R,4R)-N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-1-methylpyrrolidine-3-carboxamide
• 别名: (3R*,4R*)-N-(1,3-benzodioxol-5-ylmethyl)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.553918
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1263924
• LogD (pH = 7.4): -0.7499739
• Log P: 0.8799869
• 摩尔折射率: 101.8266 cm^3
• 极化性: 39.475002 Å^3
• 极化表面积: 79.48 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: 5
• 质子供体: 2
• Log P: 0.71
• LOG S: -2.51
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 5