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

• ChemBase编号: 740184
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: c12c(c(n(c1CC(CC2=O)(C)C)C(C)C)C)CC(=O)N1CCC(=O)NCC1
• Canonical SMILES: O=C1NCCN(CC1)C(=O)Cc1c2C(=O)CC(Cc2n(c1C)C(C)C)(C)C
• InChI: InChI=1S/C21H31N3O3/c1-13(2)24-14(3)15(20-16(24)11-21(4,5)12-17(20)25)10-19(27)23-8-6-18(26)22-7-9-23/h13H,6-12H2,1-5H3,(H,22,26)
• InChIKey: OJHXXVLTEBVNMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6,6-trimethyl-3-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethyl]-1-(propan-2-yl)-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 1-isopropyl-2,6,6-trimethyl-3-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethyl]-5,7-dihydroindol-4-one
• 别名: 1-isopropyl-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: 14.091203
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1471514
• LogD (pH = 7.4): 1.1471514
• Log P: 1.1471514
• 摩尔折射率: 105.8116 cm^3
• 极化性: 40.207726 Å^3
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.27
• LOG S: -2.69
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 2