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

• ChemBase编号: 375158
• 分子式: C20H17FN2OS
• 平均质量: 352.4251832
• 单一同位素质量: 352.10456239
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)Cc1sc2c(c1)cccc2)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1N1[C@@H]2CN([C@H](C1=O)C2)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C20H17FN2OS/c21-16-6-2-3-7-17(16)23-14-10-18(20(23)24)22(11-14)12-15-9-13-5-1-4-8-19(13)25-15/h1-9,14,18H,10-12H2/t14-,18-/m0/s1
• InChIKey: XZGLAJJHCNKLPX-KSSFIOAISA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-5-(1-benzothiophen-2-ylmethyl)-2-(2-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-5-(1-benzothiophen-2-ylmethyl)-2-(2-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-5-(1-benzothien-2-ylmethyl)-2-(2-fluorophenyl)-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): 2.859017
• LogD (pH = 7.4): 3.7871726
• Log P: 3.8307931
• 摩尔折射率: 95.762 cm^3
• 极化性: 38.046825 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: 4.99
• LOG S: -3.53
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3