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

• ChemBase编号: 519702
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: c1(c2c(n(c1C)CCc1ccccc1)CCCC2=O)CC(=O)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)Cc1c(C)n(c2c1C(=O)CCC2)CCc1ccccc1
• InChI: InChI=1S/C23H27N3O3/c1-16-18(14-22(29)25-13-11-24-21(28)15-25)23-19(8-5-9-20(23)27)26(16)12-10-17-6-3-2-4-7-17/h2-4,6-7H,5,8-15H2,1H3,(H,24,28)
• InChIKey: RXNRVUPGOJIMOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.87252
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5628238
• LogD (pH = 7.4): 1.5628237
• Log P: 1.5628238
• 摩尔折射率: 112.2887 cm^3
• 极化性: 42.351208 Å^3
• 极化表面积: 71.41 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: 4
• 质子供体: 1
• Log P: 3.61
• LOG S: -3.22
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5