N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 592676
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: N1(C(=O)CC(C(=O)NCc2cc3c(c([nH]c3cc2)CC)C)C1)Cc1cnccc1
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)C1CC(=O)N(C1)Cc1cccnc1
• InChI: InChI=1S/C23H26N4O2/c1-3-20-15(2)19-9-16(6-7-21(19)26-20)12-25-23(29)18-10-22(28)27(14-18)13-17-5-4-8-24-11-17/h4-9,11,18,26H,3,10,12-14H2,1-2H3,(H,25,29)
• InChIKey: DWTRRWXJCUFZMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.466527
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9327188
• LogD (pH = 7.4): 2.0039835
• Log P: 2.0049932
• 摩尔折射率: 112.8291 cm^3
• 极化性: 44.1696 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.55
• LOG S: -2.07
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6