8-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 563808
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C21H24N4O/c26-18-13-21(14-22-18)9-11-25(12-10-21)20-16-7-4-8-17(16)23-19(24-20)15-5-2-1-3-6-15/h1-3,5-6H,4,7-14H2,(H,22,26)
• InChIKey: YFYGQKUEFWNTOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.308864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.021311
• LogD (pH = 7.4): 3.4099333
• Log P: 3.41806
• 摩尔折射率: 112.9973 cm^3
• 极化性: 39.071327 Å^3
• 极化表面积: 58.12 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: 2.56
• LOG S: -3.93
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2