1-(1-methylpiperidine-2-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 792558
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)C1N(C)CCCC1)CC2
• Canonical SMILES: CN1CCCCC1C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C19H26N4O2/c1-22-11-5-4-8-16(22)17(24)23-12-9-19(10-13-23)18(25)20-14-6-2-3-7-15(14)21-19/h2-3,6-7,16,21H,4-5,8-13H2,1H3,(H,20,25)
• InChIKey: RKJHTXNFOUTRLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methylpiperidine-2-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(1-methylpiperidine-2-carbonyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(1-methyl-2-piperidinyl)carbonyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.973734
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6141843
• LogD (pH = 7.4): 0.14595424
• Log P: 0.8207319
• 摩尔折射率: 99.6341 cm^3
• 极化性: 37.158184 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.39
• LOG S: -2.88
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 1