2-{1-[(4-fluorophenyl)methyl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl}-N-(pyrrolidin-3-yl)acetamide

• ChemBase编号: 674128
• 分子式: C22H26FN3O2
• 平均质量: 383.4591432
• 单一同位素质量: 383.20090531
• SMILES: n1(c2c(c(c1C)CC(=O)NC1CCNC1)C(=O)CCC2)Cc1ccc(F)cc1
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccc(cc1)F)NC1CNCC1
• InChI: InChI=1S/C22H26FN3O2/c1-14-18(11-21(28)25-17-9-10-24-12-17)22-19(3-2-4-20(22)27)26(14)13-15-5-7-16(23)8-6-15/h5-8,17,24H,2-4,9-13H2,1H3,(H,25,28)
• InChIKey: IAHASGUDVRQRRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)methyl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl}-N-(pyrrolidin-3-yl)acetamide
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl}-N-(pyrrolidin-3-yl)acetamide
• 别名: 2-[1-(4-fluorobenzyl)-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]-N-pyrrolidin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.061864
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1767138
• LogD (pH = 7.4): -0.6925091
• Log P: 2.053795
• 摩尔折射率: 107.3099 cm^3
• 极化性: 40.56259 Å^3
• 极化表面积: 63.13 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: 1.76
• LOG S: -3.5
• 极化表面积: 63.13 Å^2
• 可自由旋转的化学键: 5