9-{[6-(dimethylamino)pyridin-3-yl]methyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 331103
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: C12(CCN(Cc3cnc(N(C)C)cc3)CC1)OCCCC2O
• Canonical SMILES: OC1CCCOC21CCN(CC2)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C17H27N3O2/c1-19(2)16-6-5-14(12-18-16)13-20-9-7-17(8-10-20)15(21)4-3-11-22-17/h5-6,12,15,21H,3-4,7-11,13H2,1-2H3
• InChIKey: MWCUPAVMRUBERI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[6-(dimethylamino)pyridin-3-yl]methyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-{[6-(dimethylamino)pyridin-3-yl]methyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-{[6-(dimethylamino)-3-pyridinyl]methyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986284
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5279051
• LogD (pH = 7.4): 0.26458043
• Log P: 1.0598888
• 摩尔折射率: 89.0545 cm^3
• 极化性: 34.043823 Å^3
• 极化表面积: 48.83 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: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -2.65
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 3