(1S,4S)-2-(3-chlorophenyl)-5-[(2S)-2-hydroxy-2-phenylacetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 358643
• 分子式: C19H17ClN2O3
• 平均质量: 356.80288
• 单一同位素质量: 356.09277009
• SMILES: N1([C@@H]2C(=O)N([C@@H](C2)C1)c1cc(Cl)ccc1)C(=O)[C@H](c1ccccc1)O
• Canonical SMILES: Clc1cccc(c1)N1[C@H]2C[C@@H](C1=O)N(C2)C(=O)[C@H](c1ccccc1)O
• InChI: InChI=1S/C19H17ClN2O3/c20-13-7-4-8-14(9-13)22-15-10-16(18(22)24)21(11-15)19(25)17(23)12-5-2-1-3-6-12/h1-9,15-17,23H,10-11H2/t15-,16-,17-/m0/s1
• InChIKey: AGNRABXEHRPWQH-ULQDDVLXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.446323
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9052743
• LogD (pH = 7.4): 1.9052705
• Log P: 1.9052743
• 摩尔折射率: 92.9449 cm^3
• 极化性: 36.267387 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.81
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3