N-methyl-5-{3-oxa-9-azaspiro[5.5]undecane-9-carbonyl}pyrimidin-2-amine

• ChemBase编号: 318175
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: C(=O)(N1CCC2(CC1)CCOCC2)c1cnc(nc1)NC
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCC2(CC1)CCOCC2
• InChI: InChI=1S/C15H22N4O2/c1-16-14-17-10-12(11-18-14)13(20)19-6-2-15(3-7-19)4-8-21-9-5-15/h10-11H,2-9H2,1H3,(H,16,17,18)
• InChIKey: FACCDXUYSAZKPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{3-oxa-9-azaspiro[5.5]undecane-9-carbonyl}pyrimidin-2-amine
• IUPAC传统名: N-methyl-5-{3-oxa-9-azaspiro[5.5]undecane-9-carbonyl}pyrimidin-2-amine
• 别名: N-methyl-5-(3-oxa-9-azaspiro[5.5]undec-9-ylcarbonyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.819021
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.114114106
• LogD (pH = 7.4): 0.114206865
• Log P: 0.11420805
• 摩尔折射率: 82.4489 cm^3
• 极化性: 30.19629 Å^3
• 极化表面积: 67.35 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: -0.98
• LOG S: -1.79
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 2