1-[2-(cyclohex-1-en-1-yl)acetyl]-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 746196
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: N1(C(=O)CC2=CCCCC2)C(C(=O)Nc2ccc(n3c(ncc3)C)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)CC1=CCCCC1)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C23H28N4O2/c1-17-24-13-15-26(17)20-11-9-19(10-12-20)25-23(29)21-8-5-14-27(21)22(28)16-18-6-3-2-4-7-18/h6,9-13,15,21H,2-5,7-8,14,16H2,1H3,(H,25,29)
• InChIKey: UYNWBSUFEAOVOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(cyclohex-1-en-1-yl)acetyl]-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-[2-(cyclohex-1-en-1-yl)acetyl]-N-[4-(2-methylimidazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-(1-cyclohexen-1-ylacetyl)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 14.513756
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7776713
• LogD (pH = 7.4): 2.5956411
• Log P: 2.7298563
• 摩尔折射率: 124.9239 cm^3
• 极化性: 43.82251 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 3.54
• LOG S: -5.93
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5