2,6,6-trimethyl-1-(2-methylpropyl)-3-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 429537
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: n1(c2c(c(c1C)CC(=O)N1CCC(=O)NCC1)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: O=C1NCCN(CC1)C(=O)Cc1c2C(=O)CC(Cc2n(c1C)CC(C)C)(C)C
• InChI: InChI=1S/C22H33N3O3/c1-14(2)13-25-15(3)16(21-17(25)11-22(4,5)12-18(21)26)10-20(28)24-8-6-19(27)23-7-9-24/h14H,6-13H2,1-5H3,(H,23,27)
• InChIKey: ZBTCQEOZUDERJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6,6-trimethyl-1-(2-methylpropyl)-3-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 2,6,6-trimethyl-1-(2-methylpropyl)-3-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethyl]-5,7-dihydroindol-4-one
• 别名: 1-isobutyl-2,6,6-trimethyl-3-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethyl]-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 14.174261
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6180716
• LogD (pH = 7.4): 1.6180716
• Log P: 1.6180716
• 摩尔折射率: 110.3884 cm^3
• 极化性: 42.04589 Å^3
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.89
• LOG S: -2.83
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 3