N-methyl-5-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-ylmethyl}furan-2-carboxamide

• ChemBase编号: 772611
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1oc(C(=O)NC)cc1)CC2
• Canonical SMILES: CNC(=O)c1ccc(o1)CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C19H22N4O3/c1-20-17(24)16-7-6-13(26-16)12-23-10-8-19(9-11-23)18(25)21-14-4-2-3-5-15(14)22-19/h2-7,22H,8-12H2,1H3,(H,20,24)(H,21,25)
• InChIKey: NOVKGBQSHNDIGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-ylmethyl}furan-2-carboxamide
• IUPAC传统名: N-methyl-5-{3'-oxo-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-1-ylmethyl}furan-2-carboxamide
• 别名: N-methyl-5-[(3'-oxo-3',4'-dihydro-1H,1'H-spiro[piperidine-4,2'-quinoxalin]-1-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 12.914259
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.467284
• LogD (pH = 7.4): 0.12247197
• Log P: 0.41905385
• 摩尔折射率: 100.9027 cm^3
• 极化性: 36.788284 Å^3
• 极化表面积: 86.61 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: 3
• Log P: 0.64
• LOG S: -2.33
• 极化表面积: 86.61 Å^2
• 可自由旋转的化学键: 3