(1S,4S)-5-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-2-(2-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 626129
• 分子式: C19H16ClFN2O3
• 平均质量: 374.7933432
• 单一同位素质量: 374.08334828
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)Cc1c(cc2c(c1)OCO2)Cl)c1c(F)cccc1
• Canonical SMILES: O=C1[C@@H]2C[C@H](N1c1ccccc1F)CN2Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C19H16ClFN2O3/c20-13-7-18-17(25-10-26-18)5-11(13)8-22-9-12-6-16(22)19(24)23(12)15-4-2-1-3-14(15)21/h1-5,7,12,16H,6,8-10H2/t12-,16-/m0/s1
• InChIKey: ANXAIWZUFSBFBM-LRDDRELGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-5-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-2-(2-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-5-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-2-(2-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-(2-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 17.33456
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9694722
• LogD (pH = 7.4): 3.0485005
• Log P: 3.049607
• 摩尔折射率: 93.2095 cm^3
• 极化性: 36.304146 Å^3
• 极化表面积: 42.01 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: 4.3
• LOG S: -1.89
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3