(1S,4S)-5-(2-amino-6-methylpyrimidin-4-yl)-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 686984
• 分子式: C23H23N5O2
• 平均质量: 401.46102
• 单一同位素质量: 401.185175
• SMILES: N1(C(=O)[C@H]2N(c3nc(nc(c3)C)N)C[C@@H]1C2)c1cc(ccc1OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1N1[C@H]2C[C@@H](C1=O)N(C2)c1cc(C)nc(n1)N)c1ccccc1
• InChI: InChI=1S/C23H23N5O2/c1-14-10-21(26-23(24)25-14)27-13-17-12-19(27)22(29)28(17)18-11-16(8-9-20(18)30-2)15-6-4-3-5-7-15/h3-11,17,19H,12-13H2,1-2H3,(H2,24,25,26)/t17-,19-/m0/s1
• InChIKey: VROBIRVHEFVVQY-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-5-(2-amino-6-methylpyrimidin-4-yl)-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-5-(2-amino-6-methylpyrimidin-4-yl)-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-5-(2-amino-6-methyl-4-pyrimidinyl)-2-(4-methoxy-3-biphenylyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 14.160296
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.17237
• LogD (pH = 7.4): 2.3715074
• Log P: 2.9880056
• 摩尔折射率: 116.1224 cm^3
• 极化性: 44.578064 Å^3
• 极化表面积: 84.58 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: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.57
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 4