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

• ChemBase编号: 847864
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: c1(c2c(n(c1C)CCCC)CCCC2=O)CC(=O)N1C(C(=O)NCC1)(C)C
• Canonical SMILES: CCCCn1c(C)c(c2c1CCCC2=O)CC(=O)N1CCNC(=O)C1(C)C
• InChI: InChI=1S/C21H31N3O3/c1-5-6-11-23-14(2)15(19-16(23)8-7-9-17(19)25)13-18(26)24-12-10-22-20(27)21(24,3)4/h5-13H2,1-4H3,(H,22,27)
• InChIKey: VROWFKKPTOSJSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.88542
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8751186
• LogD (pH = 7.4): 1.8751185
• Log P: 1.8751186
• 摩尔折射率: 106.0019 cm^3
• 极化性: 40.20802 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: 4.14
• LOG S: -3.49
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 3