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

• ChemBase编号: 795330
• 分子式: C19H17FN2O3
• 平均质量: 340.3482832
• 单一同位素质量: 340.12232063
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)Cc1cc2c(OCO2)cc1)c1c(F)cccc1
• Canonical SMILES: O=C1[C@@H]2C[C@H](N1c1ccccc1F)CN2Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H17FN2O3/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: CCJPTWDUVUSOGJ-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-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-5-(2H-1,3-benzodioxol-5-ylmethyl)-2-(2-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-5-(1,3-benzodioxol-5-ylmethyl)-2-(2-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 17.334585
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1545455
• LogD (pH = 7.4): 2.440374
• Log P: 2.4455624
• 摩尔折射率: 88.4047 cm^3
• 极化性: 34.385773 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: 3.52
• LOG S: -1.75
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3