7-{6-azaspiro[2.5]octane-1-carbonyl}-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 689340
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)C1C3(C1)CCNCC3)CC2
• Canonical SMILES: O=C(C1CC21CCNCC2)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c26-19-15-6-11-25(20(27)16-12-21(16)7-9-22-10-8-21)13-17(15)23-18(24-19)14-4-2-1-3-5-14/h1-5,16,22H,6-13H2,(H,23,24,26)
• InChIKey: OUEZNWSRYUXGGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{6-azaspiro[2.5]octane-1-carbonyl}-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-{6-azaspiro[2.5]octane-1-carbonyl}-2-phenyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-(6-azaspiro[2.5]oct-1-ylcarbonyl)-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.966571
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6173065
• LogD (pH = 7.4): -1.7301618
• Log P: -0.29054475
• 摩尔折射率: 103.6596 cm^3
• 极化性: 39.454514 Å^3
• 极化表面积: 73.8 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: 2
• Log P: 1.78
• LOG S: -3.38
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 2