1-(3,5-dimethoxybenzoyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 524320
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)c1cc(cc(c1)OC)OC)CC2
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C21H23N3O4/c1-27-15-11-14(12-16(13-15)28-2)19(25)24-9-7-21(8-10-24)20(26)22-17-5-3-4-6-18(17)23-21/h3-6,11-13,23H,7-10H2,1-2H3,(H,22,26)
• InChIKey: RELWVOCCJPMHSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethoxybenzoyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(3,5-dimethoxybenzoyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(3,5-dimethoxybenzoyl)-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): 1.4057428
• LogD (pH = 7.4): 1.4057415
• Log P: 1.4057429
• 摩尔折射率: 107.9147 cm^3
• 极化性: 39.74163 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.43
• LOG S: -4.06
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 3