1-cyclobutanecarbonyl-4'-methyl-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 685087
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCN(C(=O)C1CCC1)CC2)C
• Canonical SMILES: O=C(N1CCC2(CC1)Nc1ccccc1N(C2=O)C)C1CCC1
• InChI: InChI=1S/C18H23N3O2/c1-20-15-8-3-2-7-14(15)19-18(17(20)23)9-11-21(12-10-18)16(22)13-5-4-6-13/h2-3,7-8,13,19H,4-6,9-12H2,1H3
• InChIKey: RJQQAFDCJWDWFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.430099
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.95530635
• LogD (pH = 7.4): 0.95534146
• Log P: 0.9553419
• 摩尔折射率: 89.4339 cm^3
• 极化性: 33.789967 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.04
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 1