7-cyclohexyl-2-(9H-purin-6-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 778130
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: C12(C(=O)N(C3CCCCC3)CCC2)CN(c2c3c([nH]cn3)ncn2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)c1ncnc2c1nc[nH]2)C1CCCCC1
• InChI: InChI=1S/C19H26N6O/c26-18-19(7-4-9-25(18)14-5-2-1-3-6-14)8-10-24(11-19)17-15-16(21-12-20-15)22-13-23-17/h12-14H,1-11H2,(H,20,21,22,23)
• InChIKey: CIBDHBZFVBWZKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclohexyl-2-(9H-purin-6-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclohexyl-2-(9H-purin-6-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclohexyl-2-(9H-purin-6-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 9.839957
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.046533
• LogD (pH = 7.4): 2.152351
• Log P: 2.1571367
• 摩尔折射率: 99.9546 cm^3
• 极化性: 38.150345 Å^3
• 极化表面积: 78.01 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: 2.92
• LOG S: -4.28
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2