N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-5-fluoro-1H-indole-2-carboxamide

• ChemBase编号: 633576
• 分子式: C22H20FN3O2
• 平均质量: 377.4115032
• 单一同位素质量: 377.15395512
• SMILES: N1(C(=O)CC(NC(=O)c2[nH]c3c(c2)cc(cc3)F)C1)C1Cc2c(C1)cccc2
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)C(=O)NC1CC(=O)N(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H20FN3O2/c23-16-5-6-19-15(7-16)10-20(25-19)22(28)24-17-11-21(27)26(12-17)18-8-13-3-1-2-4-14(13)9-18/h1-7,10,17-18,25H,8-9,11-12H2,(H,24,28)
• InChIKey: OOMFKAHYECXXJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-5-fluoro-1H-indole-2-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-5-fluoro-1H-indole-2-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-5-fluoro-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.434602
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5654647
• LogD (pH = 7.4): 2.5654614
• Log P: 2.5654647
• 摩尔折射率: 103.6617 cm^3
• 极化性: 40.25403 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.48
• LOG S: -4.92
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 3