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

• ChemBase编号: 695605
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)c1nc(ncc1)C(C)C)CC2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)C(=O)c1ccnc(n1)C(C)C
• InChI: InChI=1S/C20H23N5O2/c1-13(2)17-21-10-7-16(22-17)18(26)25-11-8-20(9-12-25)19(27)23-14-5-3-4-6-15(14)24-20/h3-7,10,13,24H,8-9,11-12H2,1-2H3,(H,23,27)
• InChIKey: XPCSAVYQJRIMSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(propan-2-yl)pyrimidine-4-carbonyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(2-isopropylpyrimidine-4-carbonyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(2-isopropyl-4-pyrimidinyl)carbonyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.97373
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8401816
• LogD (pH = 7.4): 1.8401902
• Log P: 1.8401917
• 摩尔折射率: 105.1064 cm^3
• 极化性: 38.36742 Å^3
• 极化表面积: 87.22 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: 4
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.85
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 2