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

• ChemBase编号: 464747
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)C1(COC)CCC1)CC2
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C19H25N3O3/c1-25-13-18(7-4-8-18)17(24)22-11-9-19(10-12-22)16(23)20-14-5-2-3-6-15(14)21-19/h2-3,5-6,21H,4,7-13H2,1H3,(H,20,23)
• InChIKey: RNZHWIDHLNNUKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(methoxymethyl)cyclobutanecarbonyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[1-(methoxymethyl)cyclobutanecarbonyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-{[1-(methoxymethyl)cyclobutyl]carbonyl}-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): 1.0096167
• LogD (pH = 7.4): 1.009644
• Log P: 1.0096455
• 摩尔折射率: 97.3449 cm^3
• 极化性: 36.337692 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 0.48
• LOG S: -2.11
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3