8-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 586529
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: n1c(c(c(nc1N(C)C)C)C)N1CCC2(OC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(O1)CCN(CC2)c1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C15H23N5O2/c1-10-11(2)17-13(19(3)4)18-12(10)20-7-5-15(6-8-20)9-16-14(21)22-15/h5-9H2,1-4H3,(H,16,21)
• InChIKey: YMFBFDTVNVOLJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.638344
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.07387114
• LogD (pH = 7.4): 1.2518538
• Log P: 1.5854176
• 摩尔折射率: 85.8415 cm^3
• 极化性: 31.404491 Å^3
• 极化表面积: 70.59 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: 1
• Log P: 1.52
• LOG S: -2.72
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 2