(1S,4S)-2-(2-fluorophenyl)-5-[(5-methylthiophen-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 653549
• 分子式: C17H17FN2OS
• 平均质量: 316.3930832
• 单一同位素质量: 316.10456239
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)Cc1sc(cc1)C)c1c(F)cccc1
• Canonical SMILES: Cc1ccc(s1)CN1C[C@@H]2C[C@H]1C(=O)N2c1ccccc1F
• InChI: InChI=1S/C17H17FN2OS/c1-11-6-7-13(22-11)10-19-9-12-8-16(19)17(21)20(12)15-5-3-2-4-14(15)18/h2-7,12,16H,8-10H2,1H3/t12-,16-/m0/s1
• InChIKey: JSHSEARBLOYYDV-LRDDRELGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.333721
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5289652
• LogD (pH = 7.4): 3.3488088
• Log P: 3.381071
• 摩尔折射率: 84.584 cm^3
• 极化性: 32.32446 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.83
• LOG S: -2.73
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3