1-[2-(oxolan-2-ylmethoxy)acetyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 533838
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)COCC1OCCC1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)Nc1ccccc1NC2=O)COCC1CCCO1
• InChI: InChI=1S/C19H25N3O4/c23-17(13-25-12-14-4-3-11-26-14)22-9-7-19(8-10-22)18(24)20-15-5-1-2-6-16(15)21-19/h1-2,5-6,14,21H,3-4,7-13H2,(H,20,24)
• InChIKey: YDHNNDPVXJNGFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(oxolan-2-ylmethoxy)acetyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[2-(oxolan-2-ylmethoxy)acetyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(tetrahydro-2-furanylmethoxy)acetyl]-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): 0.11135238
• LogD (pH = 7.4): 0.111377
• Log P: 0.11137843
• 摩尔折射率: 99.0259 cm^3
• 极化性: 37.05583 Å^3
• 极化表面积: 79.9 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: 0.73
• LOG S: -2.44
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4