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

• ChemBase编号: 534196
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CC1CC(OCC1)(C)C)CC2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C20H29N3O2/c1-19(2)13-15(7-12-25-19)14-23-10-8-20(9-11-23)18(24)21-16-5-3-4-6-17(16)22-20/h3-6,15,22H,7-14H2,1-2H3,(H,21,24)
• InChIKey: NCRAGSATGYKRBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973996
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6657296
• LogD (pH = 7.4): -0.53098667
• Log P: 1.7589551
• 摩尔折射率: 102.3971 cm^3
• 极化性: 38.478256 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.77
• LOG S: -4.07
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 2