4-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one

• ChemBase编号: 314389
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: C1(C(=O)N2CCC(c3nc(nc(c3)O)C)CC2)C2(OC(=O)C1)CCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)N1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C19H25N3O4/c1-12-20-15(11-16(23)21-12)13-4-8-22(9-5-13)18(25)14-10-17(24)26-19(14)6-2-3-7-19/h11,13-14H,2-10H2,1H3,(H,20,21,23)
• InChIKey: OYCHFXUEVHMUMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one
• IUPAC传统名: 4-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one
• 别名: 4-{[4-(6-hydroxy-2-methyl-4-pyrimidinyl)-1-piperidinyl]carbonyl}-1-oxaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 12.000985
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5966066
• LogD (pH = 7.4): 1.5966079
• Log P: 1.5966188
• 摩尔折射率: 94.2832 cm^3
• 极化性: 36.541195 Å^3
• 极化表面积: 92.62 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: 6
• 质子供体: 1
• Log P: -0.42
• LOG S: -2.77
• 极化表面积: 92.62 Å^2
• 可自由旋转的化学键: 2