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

• ChemBase编号: 412209
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)COCC1OCCCC1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)Nc1ccccc1NC2=O)COCC1CCCCO1
• InChI: InChI=1S/C20H27N3O4/c24-18(14-26-13-15-5-3-4-12-27-15)23-10-8-20(9-11-23)19(25)21-16-6-1-2-7-17(16)22-20/h1-2,6-7,15,22H,3-5,8-14H2,(H,21,25)
• InChIKey: PWYFGIXTIBIUON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(oxan-2-ylmethoxy)acetyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[2-(oxan-2-ylmethoxy)acetyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(tetrahydro-2H-pyran-2-ylmethoxy)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): 0.555921
• LogD (pH = 7.4): 0.5559457
• Log P: 0.5559471
• 摩尔折射率: 103.6269 cm^3
• 极化性: 38.889843 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: 1.29
• LOG S: -3.02
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4