2-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 490655
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C12(C(=O)N(C3CCOCC3)CCC2)CN(c2c3c(ncn2)CCC3)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)c1ncnc2c1CCC2)C1CCOCC1
• InChI: InChI=1S/C20H28N4O2/c25-19-20(7-2-9-24(19)15-5-11-26-12-6-15)8-10-23(13-20)18-16-3-1-4-17(16)21-14-22-18/h14-15H,1-13H2
• InChIKey: QSHREXDPNLRQAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2282547
• LogD (pH = 7.4): 1.5409797
• Log P: 1.5469335
• 摩尔折射率: 101.0102 cm^3
• 极化性: 37.98673 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 1.3
• LOG S: -2.91
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2