1-[2-(dimethylamino)acetyl]-N-[4-(1H-indol-2-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 354989
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: N1(C(=O)CN(C)C)C(C(=O)Nc2ccc(c3[nH]c4c(c3)cccc4)cc2)CCC1
• Canonical SMILES: CN(CC(=O)N1CCCC1C(=O)Nc1ccc(cc1)c1cc2c([nH]1)cccc2)C
• InChI: InChI=1S/C23H26N4O2/c1-26(2)15-22(28)27-13-5-8-21(27)23(29)24-18-11-9-16(10-12-18)20-14-17-6-3-4-7-19(17)25-20/h3-4,6-7,9-12,14,21,25H,5,8,13,15H2,1-2H3,(H,24,29)
• InChIKey: BNJZJBSEBVNMSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)acetyl]-N-[4-(1H-indol-2-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)acetyl]-N-[4-(1H-indol-2-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: N,N-dimethylglycyl-N-[4-(1H-indol-2-yl)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 13.261586
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8042762
• LogD (pH = 7.4): 2.292817
• Log P: 2.5045898
• 摩尔折射率: 115.4367 cm^3
• 极化性: 46.29951 Å^3
• 极化表面积: 68.44 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: 3
• 质子供体: 2
• Log P: 3.69
• LOG S: -4.55
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 4