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

• ChemBase编号: 631065
• 分子式: C24H24N4O2
• 平均质量: 400.47296
• 单一同位素质量: 400.18992603
• SMILES: N1([C@@H]2C(=O)N(c3cc(ccc3OC)c3ccccc3)[C@@H](C2)C1)c1c(c(ncn1)C)C
• Canonical SMILES: COc1ccc(cc1N1[C@H]2C[C@@H](C1=O)N(C2)c1ncnc(c1C)C)c1ccccc1
• InChI: InChI=1S/C24H24N4O2/c1-15-16(2)25-14-26-23(15)27-13-19-12-21(27)24(29)28(19)20-11-18(9-10-22(20)30-3)17-7-5-4-6-8-17/h4-11,14,19,21H,12-13H2,1-3H3/t19-,21-/m0/s1
• InChIKey: PEAJUGFHJTYWRQ-FPOVZHCZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-5-(5,6-dimethylpyrimidin-4-yl)-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-5-(5,6-dimethylpyrimidin-4-yl)-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-5-(5,6-dimethyl-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: 14.1606455
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2507143
• LogD (pH = 7.4): 3.6432092
• Log P: 3.651567
• 摩尔折射率: 116.5172 cm^3
• 极化性: 45.21121 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.21
• LOG S: -4.86
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4