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

• ChemBase编号: 643090
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(CC1CC1)C)CC2
• Canonical SMILES: CC(N1CCC2(CC1)Nc1ccccc1NC2=O)CC1CC1
• InChI: InChI=1S/C18H25N3O/c1-13(12-14-6-7-14)21-10-8-18(9-11-21)17(22)19-15-4-2-3-5-16(15)20-18/h2-5,13-14,20H,6-12H2,1H3,(H,19,22)
• InChIKey: HGQZQSCBMPKHBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973949
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2048869
• LogD (pH = 7.4): -0.0010597047
• Log P: 2.2037838
• 摩尔折射率: 91.0854 cm^3
• 极化性: 34.10535 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.08
• LOG S: -4.01
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 3