N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-1,3-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 816514
• 分子式: C22H22FN3O2
• 平均质量: 379.4273832
• 单一同位素质量: 379.16960518
• SMILES: c1(n(c2c(c1C)cccc2)C)C(=O)NC1CC(=O)N(C1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CC(CC1=O)NC(=O)c1c(C)c2c(n1C)cccc2
• InChI: InChI=1S/C22H22FN3O2/c1-14-18-5-3-4-6-19(18)25(2)21(14)22(28)24-17-11-20(27)26(13-17)12-15-7-9-16(23)10-8-15/h3-10,17H,11-13H2,1-2H3,(H,24,28)
• InChIKey: KTPNFLLBFZSVES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-1,3-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-1,3-dimethylindole-2-carboxamide
• 别名: N-[1-(4-fluorobenzyl)-5-oxopyrrolidin-3-yl]-1,3-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.604095
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9142454
• LogD (pH = 7.4): 2.9142456
• Log P: 2.9142456
• 摩尔折射率: 105.8648 cm^3
• 极化性: 40.822933 Å^3
• 极化表面积: 54.34 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: 2
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.89
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 4