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

• ChemBase编号: 350813
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: c12c(n(c(c1CC(=O)NCCN1C(=O)NCC1)C)C(C)C)CC(CC2=O)(C)C
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CC(C2)(C)C)C(C)C)NCCN1CCNC1=O
• InChI: InChI=1S/C21H32N4O3/c1-13(2)25-14(3)15(19-16(25)11-21(4,5)12-17(19)26)10-18(27)22-6-8-24-9-7-23-20(24)28/h13H,6-12H2,1-5H3,(H,22,27)(H,23,28)
• InChIKey: SRAXKNIWTOVUKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-[2,6,6-trimethyl-4-oxo-1-(propan-2-yl)-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide
• IUPAC传统名: 2-(1-isopropyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-3-yl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]acetamide
• 别名: 2-(1-isopropyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-[2-(2-oxo-1-imidazolidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.563265
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9274152
• LogD (pH = 7.4): 0.92741495
• Log P: 0.9274152
• 摩尔折射率: 109.2757 cm^3
• 极化性: 41.354103 Å^3
• 极化表面积: 83.44 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: 4
• 质子供体: 2
• Log P: 1.88
• LOG S: -5.32
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 5