N-[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]-1-oxa-8-azaspiro[4.5]decan-3-amine

• ChemBase编号: 443773
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c1(nc(nc(c1)CC)C)N1CCC(NC2CC3(OC2)CCNCC3)CC1
• Canonical SMILES: CCc1cc(nc(n1)C)N1CCC(CC1)NC1COC2(C1)CCNCC2
• InChI: InChI=1S/C20H33N5O/c1-3-16-12-19(23-15(2)22-16)25-10-4-17(5-11-25)24-18-13-20(26-14-18)6-8-21-9-7-20/h12,17-18,21,24H,3-11,13-14H2,1-2H3
• InChIKey: XGHHIHOLEFPNDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]-1-oxa-8-azaspiro[4.5]decan-3-amine
• IUPAC传统名: N-[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]-1-oxa-8-azaspiro[4.5]decan-3-amine
• 别名: N-[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]-1-oxa-8-azaspiro[4.5]decan-3-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -6.810999
• LogD (pH = 7.4): -3.873931
• Log P: 1.1319455
• 摩尔折射率: 105.1197 cm^3
• 极化性: 40.542603 Å^3
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.12
• LOG S: -1.77
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 4