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

• ChemBase编号: 389350
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: n1(c2c(c(c1C)CC(=O)N1CC(=O)N(CC1)C)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)C)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1
• InChI: InChI=1S/C23H27N3O3/c1-16-18(13-21(28)25-12-11-24(2)22(29)15-25)23-19(9-6-10-20(23)27)26(16)14-17-7-4-3-5-8-17/h3-5,7-8H,6,9-15H2,1-2H3
• InChIKey: AWKUHYZZVLYEIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.277485
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4978386
• LogD (pH = 7.4): 1.4978386
• Log P: 1.4978386
• 摩尔折射率: 112.4304 cm^3
• 极化性: 42.427402 Å^3
• 极化表面积: 62.62 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: 0
• Log P: 4.0
• LOG S: -2.54
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 4