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

• ChemBase编号: 325078
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: c12c(n(c(c1CC(=O)NCCCC(=O)OC)C)C(C)C)CC(CC2=O)(C)C
• Canonical SMILES: COC(=O)CCCNC(=O)Cc1c(C)n(c2c1C(=O)CC(C2)(C)C)C(C)C
• InChI: InChI=1S/C21H32N2O4/c1-13(2)23-14(3)15(10-18(25)22-9-7-8-19(26)27-6)20-16(23)11-21(4,5)12-17(20)24/h13H,7-12H2,1-6H3,(H,22,25)
• InChIKey: FIGPPYBCNXNEBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{2-[2,6,6-trimethyl-4-oxo-1-(propan-2-yl)-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamido}butanoate
• IUPAC传统名: methyl 4-[2-(1-isopropyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-3-yl)acetamido]butanoate
• 别名: methyl 4-{[(1-isopropyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)acetyl]amino}butanoate

理论计算性质

JChem

• Acid pKa: 15.712106
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.112822
• LogD (pH = 7.4): 2.112822
• Log P: 2.112822
• 摩尔折射率: 105.6891 cm^3
• 极化性: 40.49499 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: 3.06
• LOG S: -5.38
• 极化表面积: 77.4 Å^2
• 可自由旋转的化学键: 6