7-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 628094
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: n1c(N2CC3(OC(=O)N(C3)C)CCC2)ncc(c1N(C)C)C
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)c1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C15H23N5O2/c1-11-8-16-13(17-12(11)18(2)3)20-7-5-6-15(10-20)9-19(4)14(21)22-15/h8H,5-7,9-10H2,1-4H3
• InChIKey: NMGMKYUOFAOCGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[4-(dimethylamino)-5-methyl-2-pyrimidinyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.095655
• LogD (pH = 7.4): 2.0594373
• Log P: 2.1351264
• 摩尔折射率: 85.9259 cm^3
• 极化性: 31.479437 Å^3
• 极化表面积: 61.8 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: 2.52
• LOG S: -3.58
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2