(1S,4S)-2-(2-chlorophenyl)-5-[(4-oxo-4H-chromen-3-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 370518
• 分子式: C21H17ClN2O3
• 平均质量: 380.82428
• 单一同位素质量: 380.09277009
• SMILES: N1(C(=O)[C@H]2N(Cc3c(=O)c4c(oc3)cccc4)C[C@@H]1C2)c1c(Cl)cccc1
• Canonical SMILES: O=C1[C@@H]2C[C@H](N1c1ccccc1Cl)CN2Cc1coc2c(c1=O)cccc2
• InChI: InChI=1S/C21H17ClN2O3/c22-16-6-2-3-7-17(16)24-14-9-18(21(24)26)23(11-14)10-13-12-27-19-8-4-1-5-15(19)20(13)25/h1-8,12,14,18H,9-11H2/t14-,18-/m0/s1
• InChIKey: HASZRILOCCCPLW-KSSFIOAISA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(2-chlorophenyl)-5-[(4-oxo-4H-chromen-3-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(2-chlorophenyl)-5-[(4-oxochromen-3-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(2-chlorophenyl)-5-[(4-oxo-4H-chromen-3-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 17.361185
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8282368
• LogD (pH = 7.4): 2.8615932
• Log P: 2.8620355
• 摩尔折射率: 101.7722 cm^3
• 极化性: 39.40761 Å^3
• 极化表面积: 49.85 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: 4
• 质子供体: 0
• Log P: 3.35
• LOG S: -2.07
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3