(1S,4S)-5-(2H-1,3-benzodioxol-5-ylmethyl)-2-(2-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 690121
• 分子式: C19H17ClN2O3
• 平均质量: 356.80288
• 单一同位素质量: 356.09277009
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)Cc1cc2c(OCO2)cc1)c1c(Cl)cccc1
• Canonical SMILES: O=C1[C@@H]2C[C@H](N1c1ccccc1Cl)CN2Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H17ClN2O3/c20-14-3-1-2-4-15(14)22-13-8-16(19(22)23)21(10-13)9-12-5-6-17-18(7-12)25-11-24-17/h1-7,13,16H,8-11H2/t13-,16-/m0/s1
• InChIKey: GUZGHYJAZJBDOE-BBRMVZONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.36129
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6940637
• LogD (pH = 7.4): 2.9034603
• Log P: 2.9069052
• 摩尔折射率: 92.9931 cm^3
• 极化性: 36.594425 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: 3.67
• LOG S: -1.54
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3