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

• ChemBase编号: 534347
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)CCO)c1cc(ccc1OC)c1ccccc1
• Canonical SMILES: OCCN1C[C@@H]2C[C@H]1C(=O)N2c1cc(ccc1OC)c1ccccc1
• InChI: InChI=1S/C20H22N2O3/c1-25-19-8-7-15(14-5-3-2-4-6-14)11-17(19)22-16-12-18(20(22)24)21(13-16)9-10-23/h2-8,11,16,18,23H,9-10,12-13H2,1H3/t16-,18-/m0/s1
• InChIKey: TUWWAASTEBYRQE-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-5-(2-hydroxyethyl)-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-5-(2-hydroxyethyl)-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-5-(2-hydroxyethyl)-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): 1.7371553
• Log P: 1.754606
• 摩尔折射率: 95.7005 cm^3
• 极化性: 38.572456 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.584315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1258652

Provided by Chembridge

• Log P: 2.7
• LOG S: -3.97
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1