N-{1-oxaspiro[4.4]nonan-3-yl}-1-(9H-purin-6-yl)piperidin-4-amine

• ChemBase编号: 418832
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c12c(N3CCC(NC4CC5(OC4)CCCC5)CC3)ncnc1[nH]cn2
• Canonical SMILES: C1CCC2(C1)OCC(C2)NC1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C18H26N6O/c1-2-6-18(5-1)9-14(10-25-18)23-13-3-7-24(8-4-13)17-15-16(20-11-19-15)21-12-22-17/h11-14,23H,1-10H2,(H,19,20,21,22)
• InChIKey: IWZINFOVOGJAGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-oxaspiro[4.4]nonan-3-yl}-1-(9H-purin-6-yl)piperidin-4-amine
• IUPAC传统名: N-{1-oxaspiro[4.4]nonan-3-yl}-1-(9H-purin-6-yl)piperidin-4-amine
• 别名: N-1-oxaspiro[4.4]non-3-yl-1-(9H-purin-6-yl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 10.121861
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0881238
• LogD (pH = 7.4): -1.1189808
• Log P: 0.68693876
• 摩尔折射率: 96.3968 cm^3
• 极化性: 37.314484 Å^3
• 极化表面积: 78.96 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: 5
• 质子供体: 2
• Log P: 1.99
• LOG S: -2.39
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 3