8-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 648240
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(C(=O)N2CCC3(OC(=O)NC3)CCC2)c(nc(nc1)N1CCCCC1)C
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)c1cnc(nc1C)N1CCCCC1
• InChI: InChI=1S/C19H27N5O3/c1-14-15(12-20-17(22-14)24-8-3-2-4-9-24)16(25)23-10-5-6-19(7-11-23)13-21-18(26)27-19/h12H,2-11,13H2,1H3,(H,21,26)
• InChIKey: OPFYSKTZDMPAIR-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-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-{[4-methyl-2-(1-piperidinyl)-5-pyrimidinyl]carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 12.451436
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0343881
• LogD (pH = 7.4): 1.0352021
• Log P: 1.0352161
• 摩尔折射率: 101.7166 cm^3
• 极化性: 38.001774 Å^3
• 极化表面积: 87.66 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: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.37
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 2