1-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 764173
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)CN(Cc1cnccc1)C)CC2
• Canonical SMILES: CN(CC(=O)N1CCC2(CC1)Nc1ccccc1NC2=O)Cc1cccnc1
• InChI: InChI=1S/C21H25N5O2/c1-25(14-16-5-4-10-22-13-16)15-19(27)26-11-8-21(9-12-26)20(28)23-17-6-2-3-7-18(17)24-21/h2-7,10,13,24H,8-9,11-12,14-15H2,1H3,(H,23,28)
• InChIKey: PEBWMGHJJGTNQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[N-methyl-N-(3-pyridinylmethyl)glycyl]-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): -0.9923366
• LogD (pH = 7.4): 0.1802011
• Log P: 0.26521012
• 摩尔折射率: 110.2025 cm^3
• 极化性: 41.0528 Å^3
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.29
• LOG S: -1.77
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 4