8-[(3-methylquinoxalin-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-ol

• ChemBase编号: 586324
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1c(c(nc2c1cccc2)C)CN1CCC2(OCC(C2)O)CC1
• Canonical SMILES: OC1COC2(C1)CCN(CC2)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C18H23N3O2/c1-13-17(20-16-5-3-2-4-15(16)19-13)11-21-8-6-18(7-9-21)10-14(22)12-23-18/h2-5,14,22H,6-12H2,1H3
• InChIKey: KTVPMSPDTKXMOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-methylquinoxalin-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-ol
• IUPAC传统名: 8-[(3-methylquinoxalin-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-ol
• 别名: 8-[(3-methylquinoxalin-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-ol

理论计算性质

JChem

• Acid pKa: 14.372929
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7622952
• LogD (pH = 7.4): -0.014355585
• Log P: 0.5963719
• 摩尔折射率: 87.2864 cm^3
• 极化性: 35.775658 Å^3
• 极化表面积: 58.48 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: 5
• 质子供体: 1
• Log P: 2.44
• LOG S: -2.56
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 2