2-{3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]phenyl}-6-(4-methylphenyl)-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 792262
• 分子式: C26H28N4O
• 平均质量: 412.52672
• 单一同位素质量: 412.22631154
• SMILES: c12c(nc([nH]c1=O)c1cc(CN3[C@@H]4C[C@@H](C3)CC4)ccc1)CN(C2)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1Cc2c(C1)c(=O)[nH]c(n2)c1cccc(c1)CN1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C26H28N4O/c1-17-5-8-21(9-6-17)30-15-23-24(16-30)27-25(28-26(23)31)20-4-2-3-18(11-20)13-29-14-19-7-10-22(29)12-19/h2-6,8-9,11,19,22H,7,10,12-16H2,1H3,(H,27,28,31)/t19-,22-/m0/s1
• InChIKey: VSUPSRJBOPFHIO-UGKGYDQZSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]phenyl}-6-(4-methylphenyl)-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-{3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]phenyl}-6-(4-methylphenyl)-3H,5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 2-{3-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylmethyl]phenyl}-6-(4-methylphenyl)-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 8.75942
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.72357464
• LogD (pH = 7.4): 2.235336
• Log P: 3.3538883
• 摩尔折射率: 125.6149 cm^3
• 极化性: 47.067783 Å^3
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.85
• LOG S: -5.49
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4