1-{6-azaspiro[2.5]octane-1-carbonyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 841623
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C1(C2(C1)CCNCC2)C(=O)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: O=C(C1CC21CCNCC2)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H26N4O2/c25-17(14-13-19(14)5-9-21-10-6-19)24-11-7-20(8-12-24)18(26)22-15-3-1-2-4-16(15)23-20/h1-4,14,21,23H,5-13H2,(H,22,26)
• InChIKey: MPHAKOBMOTVESE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-azaspiro[2.5]octane-1-carbonyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-{6-azaspiro[2.5]octane-1-carbonyl}-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(6-azaspiro[2.5]oct-1-ylcarbonyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.974221
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.126296
• LogD (pH = 7.4): -2.440342
• Log P: 0.09382915
• 摩尔折射率: 101.9709 cm^3
• 极化性: 38.27258 Å^3
• 极化表面积: 73.47 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: 3
• Log P: 1.04
• LOG S: -2.67
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 1