1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 634420
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)c1cc3c(OCCC3)cc1)CC2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)C(=O)c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C22H23N3O3/c26-20(16-7-8-19-15(14-16)4-3-13-28-19)25-11-9-22(10-12-25)21(27)23-17-5-1-2-6-18(17)24-22/h1-2,5-8,14,24H,3-4,9-13H2,(H,23,27)
• InChIKey: JFJIXWHKKXUQSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(3,4-dihydro-2H-chromen-6-ylcarbonyl)-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: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.047871
• LogD (pH = 7.4): 2.04787
• Log P: 2.0478714
• 摩尔折射率: 109.3621 cm^3
• 极化性: 40.085194 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.67
• LOG S: -4.23
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 1