1-[(4-methylnaphthalen-1-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 696232
• 分子式: C24H25N3O
• 平均质量: 371.4748
• 单一同位素质量: 371.19976244
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1c3c(c(cc1)C)cccc3)CC2
• Canonical SMILES: Cc1ccc(c2c1cccc2)CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C24H25N3O/c1-17-10-11-18(20-7-3-2-6-19(17)20)16-27-14-12-24(13-15-27)23(28)25-21-8-4-5-9-22(21)26-24/h2-11,26H,12-16H2,1H3,(H,25,28)
• InChIKey: JAUGGYMYVLMVNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973811
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.60932094
• LogD (pH = 7.4): 2.1410837
• Log P: 3.8673878
• 摩尔折射率: 116.1506 cm^3
• 极化性: 44.55558 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.43
• LOG S: -5.69
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 2