1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 370883
• 分子式: C22H24FN3O3
• 平均质量: 397.4426632
• 单一同位素质量: 397.18016986
• SMILES: n1(c2c(c(c1C)CC(=O)N1CC(=O)NCC1)C(=O)CCC2)Cc1ccc(F)cc1
• Canonical SMILES: O=C1NCCN(C1)C(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H24FN3O3/c1-14-17(11-21(29)25-10-9-24-20(28)13-25)22-18(3-2-4-19(22)27)26(14)12-15-5-7-16(23)8-6-15/h5-8H,2-4,9-13H2,1H3,(H,24,28)
• InChIKey: HTYHFLXKCHSAGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-6,7-dihydro-5H-indol-4-one
• 别名: 1-(4-fluorobenzyl)-2-methyl-3-[2-oxo-2-(3-oxo-1-piperazinyl)ethyl]-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 13.890651
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4168645
• LogD (pH = 7.4): 1.4168644
• Log P: 1.4168645
• 摩尔折射率: 107.7501 cm^3
• 极化性: 40.287025 Å^3
• 极化表面积: 71.41 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: 4
• 质子供体: 1
• Log P: 3.42
• LOG S: -2.84
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 4