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

• ChemBase编号: 842563
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)c1oc(cc1)COC)CC2
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C19H21N3O4/c1-25-12-13-6-7-16(26-13)17(23)22-10-8-19(9-11-22)18(24)20-14-4-2-3-5-15(14)21-19/h2-7,21H,8-12H2,1H3,(H,20,24)
• InChIKey: VRBFZSFDEYSHKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(methoxymethyl)furan-2-carbonyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[5-(methoxymethyl)furan-2-carbonyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[5-(methoxymethyl)-2-furoyl]-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): 0.5771099
• LogD (pH = 7.4): 0.5771085
• Log P: 0.5771099
• 摩尔折射率: 98.8238 cm^3
• 极化性: 35.979095 Å^3
• 极化表面积: 83.81 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: 1.13
• LOG S: -2.76
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 3