(1S,4S)-2-(2-chlorophenyl)-5-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 473600
• 分子式: C21H21ClN2O2
• 平均质量: 368.85664
• 单一同位素质量: 368.1291556
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)Cc1c(OCC=C)cccc1)c1c(Cl)cccc1
• Canonical SMILES: C=CCOc1ccccc1CN1C[C@@H]2C[C@H]1C(=O)N2c1ccccc1Cl
• InChI: InChI=1S/C21H21ClN2O2/c1-2-11-26-20-10-6-3-7-15(20)13-23-14-16-12-19(23)21(25)24(16)18-9-5-4-8-17(18)22/h2-10,16,19H,1,11-14H2/t16-,19-/m0/s1
• InChIKey: YORBTDCWCWVFND-LPHOPBHVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(2-chlorophenyl)-5-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(2-chlorophenyl)-5-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-5-[2-(allyloxy)benzyl]-2-(2-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 17.361242
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.578851
• LogD (pH = 7.4): 3.8523643
• Log P: 3.8572502
• 摩尔折射率: 102.8521 cm^3
• 极化性: 40.068092 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 4.8
• LOG S: -2.73
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6