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

• ChemBase编号: 684785
• 分子式: C24H24N4O2
• 平均质量: 400.47296
• 单一同位素质量: 400.18992603
• SMILES: N1(C(=O)[C@H]2N(c3nc(cc(n3)C)C)C[C@@H]1C2)c1cc(ccc1OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1N1[C@H]2C[C@@H](C1=O)N(C2)c1nc(C)cc(n1)C)c1ccccc1
• InChI: InChI=1S/C24H24N4O2/c1-15-11-16(2)26-24(25-15)27-14-19-13-21(27)23(29)28(19)20-12-18(9-10-22(20)30-3)17-7-5-4-6-8-17/h4-12,19,21H,13-14H2,1-3H3/t19-,21-/m0/s1
• InChIKey: SPNBLHUJMJYMNO-FPOVZHCZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 3.3526337
• Log P: 3.3538442
• 摩尔折射率: 115.7 cm^3
• 极化性: 45.21379 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.111382
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2670817

Provided by Chembridge

• Log P: 4.46
• LOG S: -5.93
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0