8-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]-1-oxa-8-azaspiro[4.5]decane

• ChemBase编号: 854702
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(C(=O)N2CCC3(OCCC3)CC2)c(nc(nc1)N1CCCCC1)C
• Canonical SMILES: O=C(c1cnc(nc1C)N1CCCCC1)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C19H28N4O2/c1-15-16(14-20-18(21-15)23-9-3-2-4-10-23)17(24)22-11-7-19(8-12-22)6-5-13-25-19/h14H,2-13H2,1H3
• InChIKey: ZRMVIOOCLDMYRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]-1-oxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]-1-oxa-8-azaspiro[4.5]decane
• 别名: 8-{[4-methyl-2-(1-piperidinyl)-5-pyrimidinyl]carbonyl}-1-oxa-8-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): 1.4062184
• LogD (pH = 7.4): 1.407036
• Log P: 1.4070463
• 摩尔折射率: 98.6083 cm^3
• 极化性: 36.741936 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.34
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2