methyl 2-{2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamido}acetate

• ChemBase编号: 864075
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: n1(c2c(c(c1C)CC(=O)NCC(=O)OC)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: COC(=O)CNC(=O)Cc1c(C)n(c2c1C(=O)CC(C2)(C)C)CC(C)C
• InChI: InChI=1S/C20H30N2O4/c1-12(2)11-22-13(3)14(7-17(24)21-10-18(25)26-6)19-15(22)8-20(4,5)9-16(19)23/h12H,7-11H2,1-6H3,(H,21,24)
• InChIKey: YAYUOJAUDJBLGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamido}acetate
• IUPAC传统名: methyl 2-{2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-5,7-dihydroindol-3-yl]acetamido}acetate
• 别名: methyl N-[(1-isobutyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)acetyl]glycinate

理论计算性质

JChem

• Acid pKa: 12.749826
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0580683
• LogD (pH = 7.4): 2.0580666
• Log P: 2.0580683
• 摩尔折射率: 100.8115 cm^3
• 极化性: 38.658325 Å^3
• 极化表面积: 77.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.1
• LOG S: -5.06
• 极化表面积: 77.4 Å^2
• 可自由旋转的化学键: 5