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

• ChemBase编号: 701944
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: n1(c2c(c(c1C)CC(=O)NCCC(=O)OC)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: COC(=O)CCNC(=O)Cc1c(C)n(c2c1C(=O)CC(C2)(C)C)CC(C)C
• InChI: InChI=1S/C21H32N2O4/c1-13(2)12-23-14(3)15(9-18(25)22-8-7-19(26)27-6)20-16(23)10-21(4,5)11-17(20)24/h13H,7-12H2,1-6H3,(H,22,25)
• InChIKey: SZJZRFZRVRELIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.694059
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2950811
• LogD (pH = 7.4): 2.2950811
• Log P: 2.2950811
• 摩尔折射率: 105.5109 cm^3
• 极化性: 40.49519 Å^3
• 极化表面积: 77.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.39
• LOG S: -5.33
• 极化表面积: 77.4 Å^2
• 可自由旋转的化学键: 6