N-cyclopentyl-4-oxo-4-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}butanamide

• ChemBase编号: 438959
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)CCC(=O)NC1CCCC1)CC2
• Canonical SMILES: O=C(NC1CCCC1)CCC(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C21H28N4O3/c26-18(22-15-5-1-2-6-15)9-10-19(27)25-13-11-21(12-14-25)20(28)23-16-7-3-4-8-17(16)24-21/h3-4,7-8,15,24H,1-2,5-6,9-14H2,(H,22,26)(H,23,28)
• InChIKey: WUNXTLAMWXDLIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-oxo-4-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}butanamide
• IUPAC传统名: N-cyclopentyl-4-oxo-4-{3'-oxo-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-1-yl}butanamide
• 别名: N-cyclopentyl-4-oxo-4-(3'-oxo-3',4'-dihydro-1H,1'H-spiro[piperidine-4,2'-quinoxalin]-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 12.972395
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.46318126
• LogD (pH = 7.4): 0.46320757
• Log P: 0.463209
• 摩尔折射率: 108.3432 cm^3
• 极化性: 40.54326 Å^3
• 极化表面积: 90.54 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: 3
• 质子供体: 3
• Log P: 0.39
• LOG S: -2.33
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 4