7-cyclohexyl-2-{[2-(ethylamino)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 789540
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: C1(=O)C2(CN(Cc3cnc(nc3)NCC)CC2)CCCN1C1CCCCC1
• Canonical SMILES: CCNc1ncc(cn1)CN1CCC2(C1)CCCN(C2=O)C1CCCCC1
• InChI: InChI=1S/C21H33N5O/c1-2-22-20-23-13-17(14-24-20)15-25-12-10-21(16-25)9-6-11-26(19(21)27)18-7-4-3-5-8-18/h13-14,18H,2-12,15-16H2,1H3,(H,22,23,24)
• InChIKey: BOHHFCGJFNOMCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclohexyl-2-{[2-(ethylamino)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclohexyl-2-{[2-(ethylamino)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclohexyl-2-{[2-(ethylamino)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 16.007002
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7153067
• LogD (pH = 7.4): 1.0121049
• Log P: 2.2506838
• 摩尔折射率: 109.7805 cm^3
• 极化性: 41.53002 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -4.02
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5