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

• ChemBase编号: 666064
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)c1ccc(cc1)C(C)C)CC2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)C(=O)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H25N3O2/c1-15(2)16-7-9-17(10-8-16)20(26)25-13-11-22(12-14-25)21(27)23-18-5-3-4-6-19(18)24-22/h3-10,15,24H,11-14H2,1-2H3,(H,23,27)
• InChIKey: XTLBOWUYPIYMFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(propan-2-yl)benzoyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(4-isopropylbenzoyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(4-isopropylbenzoyl)-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: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9660943
• LogD (pH = 7.4): 2.966093
• Log P: 2.9660945
• 摩尔折射率: 109.1791 cm^3
• 极化性: 40.127483 Å^3
• 极化表面积: 61.44 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: 2.76
• LOG S: -4.21
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 2