3-methyl-8-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 847224
• 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)N(C3)C)CC2)c(nc(nc1)N1CCCCC1)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)C(=O)c1cnc(nc1C)N1CCCCC1
• InChI: InChI=1S/C19H27N5O3/c1-14-15(12-20-17(21-14)24-8-4-3-5-9-24)16(25)23-10-6-19(7-11-23)13-22(2)18(26)27-19/h12H,3-11,13H2,1-2H3
• InChIKey: YKISUTXTJRVFTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-[(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

Provided by Chembridge

• Log P: 1.53
• LOG S: -3.23
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 101.9687 cm^3
• 极化性: 38.00177 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.74070156
• LogD (pH = 7.4): 0.741519
• Log P: 0.7415294