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

• ChemBase编号: 618715
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CCC(=O)NC1CCCCC1)CC2
• Canonical SMILES: O=C(NC1CCCCC1)CCN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C21H30N4O2/c26-19(22-16-6-2-1-3-7-16)10-13-25-14-11-21(12-15-25)20(27)23-17-8-4-5-9-18(17)24-21/h4-5,8-9,16,24H,1-3,6-7,10-15H2,(H,22,26)(H,23,27)
• InChIKey: XQFXPKTYSXGUOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.972849
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.4816989
• LogD (pH = 7.4): 0.21138461
• Log P: 1.5710167
• 摩尔折射率: 108.5637 cm^3
• 极化性: 40.838017 Å^3
• 极化表面积: 73.47 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: 2.41
• LOG S: -3.96
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 4