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

• ChemBase编号: 389569
• 分子式: C20H20N2O4
• 平均质量: 352.3838
• 单一同位素质量: 352.14230713
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)C(=O)CO)c1cc(ccc1OC)c1ccccc1
• Canonical SMILES: OCC(=O)N1C[C@@H]2C[C@H]1C(=O)N2c1cc(ccc1OC)c1ccccc1
• InChI: InChI=1S/C20H20N2O4/c1-26-18-8-7-14(13-5-3-2-4-6-13)9-16(18)22-15-10-17(20(22)25)21(11-15)19(24)12-23/h2-9,15,17,23H,10-12H2,1H3/t15-,17-/m0/s1
• InChIKey: PVXFBBNSAQFBPI-RDJZCZTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.614483
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8543543
• LogD (pH = 7.4): 0.8543541
• Log P: 0.8543543
• 摩尔折射率: 95.3816 cm^3
• 极化性: 38.24222 Å^3
• 极化表面积: 70.08 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: 1.58
• LOG S: -3.12
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4