1-(5-methylhexanoyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 576753
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)CCCC(C)C)CC2
• Canonical SMILES: CC(CCCC(=O)N1CCC2(CC1)Nc1ccccc1NC2=O)C
• InChI: InChI=1S/C19H27N3O2/c1-14(2)6-5-9-17(23)22-12-10-19(11-13-22)18(24)20-15-7-3-4-8-16(15)21-19/h3-4,7-8,14,21H,5-6,9-13H2,1-2H3,(H,20,24)
• InChIKey: SJTQZFPWXYUULO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methylhexanoyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(5-methylhexanoyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(5-methylhexanoyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.97373
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1881433
• LogD (pH = 7.4): 2.1881704
• Log P: 2.1881719
• 摩尔折射率: 97.2963 cm^3
• 极化性: 36.35598 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 3.18
• LOG S: -4.32
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4