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

• ChemBase编号: 678106
• 分子式: C23H21N3O3
• 平均质量: 387.43114
• 单一同位素质量: 387.15829155
• SMILES: c1(C(=O)N2CCC3(C(=O)Nc4c(N3)cccc4)CC2)c(c2c(cc1)cccc2)O
• Canonical SMILES: O=C(c1ccc2c(c1O)cccc2)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C23H21N3O3/c27-20-16-6-2-1-5-15(16)9-10-17(20)21(28)26-13-11-23(12-14-26)22(29)24-18-7-3-4-8-19(18)25-23/h1-10,25,27H,11-14H2,(H,24,29)
• InChIKey: VOHVRARCTREFHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7879324
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.0547817
• LogD (pH = 7.4): 2.9093418
• Log P: 3.0569968
• 摩尔折射率: 113.4194 cm^3
• 极化性: 42.79447 Å^3
• 极化表面积: 81.67 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: 2.65
• LOG S: -3.71
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 1