9-{1-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]piperidin-4-yl}-6-oxa-9-azaspiro[4.5]decane

• ChemBase编号: 564847
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: n1c(N2CCC(N3CC4(OCC3)CCCC4)CC2)cc(nc1C(C)C)C
• Canonical SMILES: Cc1cc(nc(n1)C(C)C)N1CCC(CC1)N1CCOC2(C1)CCCC2
• InChI: InChI=1S/C21H34N4O/c1-16(2)20-22-17(3)14-19(23-20)24-10-6-18(7-11-24)25-12-13-26-21(15-25)8-4-5-9-21/h14,16,18H,4-13,15H2,1-3H3
• InChIKey: AHQBWDUXTSGILE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{1-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]piperidin-4-yl}-6-oxa-9-azaspiro[4.5]decane
• IUPAC传统名: 9-[1-(2-isopropyl-6-methylpyrimidin-4-yl)piperidin-4-yl]-6-oxa-9-azaspiro[4.5]decane
• 别名: 9-[1-(2-isopropyl-6-methylpyrimidin-4-yl)piperidin-4-yl]-6-oxa-9-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.25684217
• LogD (pH = 7.4): 2.5467992
• Log P: 3.5928519
• 摩尔折射率: 106.7101 cm^3
• 极化性: 40.857628 Å^3
• 极化表面积: 41.49 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: 0
• Log P: 3.09
• LOG S: -3.44
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3