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

• ChemBase编号: 621638
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: C(=O)(c1c(OC)cccc1C)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: COc1cccc(c1C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O)C
• InChI: InChI=1S/C21H23N3O3/c1-14-6-5-9-17(27-2)18(14)19(25)24-12-10-21(11-13-24)20(26)22-15-7-3-4-8-16(15)23-21/h3-9,23H,10-13H2,1-2H3,(H,22,26)
• InChIKey: BHTNJKXBTONSCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-6-methylbenzoyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(2-methoxy-6-methylbenzoyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(2-methoxy-6-methylbenzoyl)-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): 2.0768354
• LogD (pH = 7.4): 2.0768342
• Log P: 2.0768354
• 摩尔折射率: 106.4927 cm^3
• 极化性: 38.974495 Å^3
• 极化表面积: 70.67 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: 2.15
• LOG S: -3.7
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2