5-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}-4-phenylpyrimidin-2-amine

• ChemBase编号: 584459
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(C(=O)N2CCC3(OCCC3)CC2)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)C(=O)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C19H22N4O2/c20-18-21-13-15(16(22-18)14-5-2-1-3-6-14)17(24)23-10-8-19(9-11-23)7-4-12-25-19/h1-3,5-6,13H,4,7-12H2,(H2,20,21,22)
• InChIKey: ZDKHYTCBKQPKBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}-4-phenylpyrimidin-2-amine
• IUPAC传统名: 5-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}-4-phenylpyrimidin-2-amine
• 别名: 5-(1-oxa-8-azaspiro[4.5]dec-8-ylcarbonyl)-4-phenyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.807144
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5201851
• LogD (pH = 7.4): 1.5214005
• Log P: 1.521416
• 摩尔折射率: 96.9108 cm^3
• 极化性: 37.431854 Å^3
• 极化表面积: 81.34 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: 0.76
• LOG S: -2.32
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 2