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

• ChemBase编号: 405186
• 分子式: C22H25FN2O2
• 平均质量: 368.4445032
• 单一同位素质量: 368.19000627
• SMILES: n1(c2c(c(c1C)CC(=O)NCC1CC1)C(=O)CCC2)Cc1ccc(F)cc1
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccc(cc1)F)NCC1CC1
• InChI: InChI=1S/C22H25FN2O2/c1-14-18(11-21(27)24-12-15-5-6-15)22-19(3-2-4-20(22)26)25(14)13-16-7-9-17(23)10-8-16/h7-10,15H,2-6,11-13H2,1H3,(H,24,27)
• InChIKey: FDOUWRBOBYSXAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.199847
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2505739
• LogD (pH = 7.4): 3.2505739
• Log P: 3.2505739
• 摩尔折射率: 103.9609 cm^3
• 极化性: 39.033714 Å^3
• 极化表面积: 51.1 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: 1
• Log P: 3.26
• LOG S: -5.66
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 6