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

• ChemBase编号: 458287
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: C12(C(=O)N(CCC2)C)CN(Cc2cnc(nc2)NCCC)CC1
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C17H27N5O/c1-3-7-18-16-19-10-14(11-20-16)12-22-9-6-17(13-22)5-4-8-21(2)15(17)23/h10-11H,3-9,12-13H2,1-2H3,(H,18,19,20)
• InChIKey: KVNXGXYXZGGAFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.871959
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.063054
• LogD (pH = 7.4): -0.36271426
• Log P: 0.9739358
• 摩尔折射率: 93.2903 cm^3
• 极化性: 34.894676 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: 0.94
• LOG S: -2.32
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5