(1S,4S)-5-[(2S)-3-hydroxy-2-methylpropyl]-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 767060
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)C[C@@H](CO)C)c1cc(ccc1OC)c1ccccc1
• Canonical SMILES: OC[C@H](CN1C[C@@H]2C[C@H]1C(=O)N2c1cc(ccc1OC)c1ccccc1)C
• InChI: InChI=1S/C22H26N2O3/c1-15(14-25)12-23-13-18-11-20(23)22(26)24(18)19-10-17(8-9-21(19)27-2)16-6-4-3-5-7-16/h3-10,15,18,20,25H,11-14H2,1-2H3/t15-,18-,20-/m0/s1
• InChIKey: ACVQKMRZXGHMGO-QSFXBCCZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-5-[(2S)-3-hydroxy-2-methylpropyl]-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-5-[(2S)-3-hydroxy-2-methylpropyl]-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S,4S)-5-[(2S)-3-hydroxy-2-methylpropyl]-2-(4-methoxy-3-biphenylyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 15.434996
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1181659
• LogD (pH = 7.4): 2.2231646
• Log P: 2.2938893
• 摩尔折射率: 104.9823 cm^3
• 极化性: 42.261997 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.82
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6