2-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 617784
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: C12(C(=O)NCCC2)CN(Cc2nc(cc(n2)C)c2ccccc2)CC1
• Canonical SMILES: Cc1nc(CN2CCC3(C2)CCCNC3=O)nc(c1)c1ccccc1
• InChI: InChI=1S/C20H24N4O/c1-15-12-17(16-6-3-2-4-7-16)23-18(22-15)13-24-11-9-20(14-24)8-5-10-21-19(20)25/h2-4,6-7,12H,5,8-11,13-14H2,1H3,(H,21,25)
• InChIKey: AFGSRPMNRCQKKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 14.198613
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.428459
• LogD (pH = 7.4): 2.0842824
• Log P: 2.4594913
• 摩尔折射率: 97.8476 cm^3
• 极化性: 39.122887 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.15
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3