(1S,4S)-2-(2-chlorophenyl)-5-[2-(naphthalen-1-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 790550
• 分子式: C23H19ClN2O2
• 平均质量: 390.86216
• 单一同位素质量: 390.11350554
• SMILES: C1(=O)N([C@H]2C[C@@H]1N(C(=O)Cc1c3c(ccc1)cccc3)C2)c1c(Cl)cccc1
• Canonical SMILES: O=C(N1C[C@@H]2C[C@H]1C(=O)N2c1ccccc1Cl)Cc1cccc2c1cccc2
• InChI: InChI=1S/C23H19ClN2O2/c24-19-10-3-4-11-20(19)26-17-13-21(23(26)28)25(14-17)22(27)12-16-8-5-7-15-6-1-2-9-18(15)16/h1-11,17,21H,12-14H2/t17-,21-/m0/s1
• InChIKey: PZDBLMQKWMMQRC-UWJYYQICSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(2-chlorophenyl)-5-[2-(naphthalen-1-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(2-chlorophenyl)-5-[2-(naphthalen-1-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(2-chlorophenyl)-5-(1-naphthylacetyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 15.134791
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6099095
• LogD (pH = 7.4): 3.6099095
• Log P: 3.6099095
• 摩尔折射率: 108.0569 cm^3
• 极化性: 43.13829 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 4.53
• LOG S: -4.5
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3