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

• ChemBase编号: 380045
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C1CCN(C(=O)C(C)C)CC1)CC2
• Canonical SMILES: O=C(N1CCC(CC1)N1CCC2(CC1)Nc1ccccc1NC2=O)C(C)C
• InChI: InChI=1S/C21H30N4O2/c1-15(2)19(26)25-11-7-16(8-12-25)24-13-9-21(10-14-24)20(27)22-17-5-3-4-6-18(17)23-21/h3-6,15-16,23H,7-14H2,1-2H3,(H,22,27)
• InChIKey: CMBMMAAKGMPGBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973791
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0408683
• LogD (pH = 7.4): -0.42738605
• Log P: 1.1372392
• 摩尔折射率: 108.9703 cm^3
• 极化性: 40.838017 Å^3
• 极化表面积: 64.68 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: 3
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.76
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 2