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

• ChemBase编号: 316386
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)C(Oc1ccccc1)C)CC2
• Canonical SMILES: O=C(C(Oc1ccccc1)C)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C21H23N3O3/c1-15(27-16-7-3-2-4-8-16)19(25)24-13-11-21(12-14-24)20(26)22-17-9-5-6-10-18(17)23-21/h2-10,15,23H,11-14H2,1H3,(H,22,26)
• InChIKey: AUDRDWNCMVTEFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenoxypropanoyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(2-phenoxypropanoyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(2-phenoxypropanoyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.973709
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9525408
• LogD (pH = 7.4): 1.9525772
• Log P: 1.9525788
• 摩尔折射率: 104.7738 cm^3
• 极化性: 39.264473 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: 2.41
• LOG S: -3.92
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3