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

• ChemBase编号: 523300
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: c12c(n(c(c1CC(=O)NCC(=O)OC)C)C(C)C)CC(CC2=O)(C)C
• Canonical SMILES: COC(=O)CNC(=O)Cc1c(C)n(c2c1C(=O)CC(C2)(C)C)C(C)C
• InChI: InChI=1S/C19H28N2O4/c1-11(2)21-12(3)13(7-16(23)20-10-17(24)25-6)18-14(21)8-19(4,5)9-15(18)22/h11H,7-10H2,1-6H3,(H,20,23)
• InChIKey: IHZCCBQNXBHGOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{2-[2,6,6-trimethyl-4-oxo-1-(propan-2-yl)-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamido}acetate
• IUPAC传统名: methyl 2-[2-(1-isopropyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-3-yl)acetamido]acetate
• 别名: methyl N-[(1-isopropyl-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: 12.705416
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5871481
• LogD (pH = 7.4): 1.5871463
• Log P: 1.5871482
• 摩尔折射率: 96.2347 cm^3
• 极化性: 36.82213 Å^3
• 极化表面积: 77.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.7
• 极化表面积: 77.4 Å^2
• 可自由旋转的化学键: 4