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

• ChemBase编号: 693611
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CC2)C1CCCC1
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)C1CCCC1
• InChI: InChI=1S/C17H23N3O/c21-16-17(19-15-8-4-3-7-14(15)18-16)9-11-20(12-10-17)13-5-1-2-6-13/h3-4,7-8,13,19H,1-2,5-6,9-12H2,(H,18,21)
• InChIKey: RHNWXCGXOUFBPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973893
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3828405
• LogD (pH = 7.4): -0.07536957
• Log P: 1.9947184
• 摩尔折射率: 86.4598 cm^3
• 极化性: 32.26226 Å^3
• 极化表面积: 44.37 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: 2
• Log P: 2.8
• LOG S: -3.67
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 1