2-(6-aminopyrimidin-4-yl)-7-cyclohexyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 541833
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: C12(C(=O)N(C3CCCCC3)CCC2)CN(c2cc(ncn2)N)CC1
• Canonical SMILES: Nc1ncnc(c1)N1CCC2(C1)CCCN(C2=O)C1CCCCC1
• InChI: InChI=1S/C18H27N5O/c19-15-11-16(21-13-20-15)22-10-8-18(12-22)7-4-9-23(17(18)24)14-5-2-1-3-6-14/h11,13-14H,1-10,12H2,(H2,19,20,21)
• InChIKey: QXMUIFHOTDSGBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7354686
• LogD (pH = 7.4): 2.0550723
• Log P: 2.268948
• 摩尔折射率: 96.1054 cm^3
• 极化性: 35.62209 Å^3
• 极化表面积: 75.35 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: 3
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.45
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 2