(1S,4R)-2-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 530266
• 分子式: C13H13ClFNO
• 平均质量: 253.6998232
• 单一同位素质量: 253.06696994
• SMILES: N1(C(=O)[C@H]2C[C@@H]1CC2)Cc1c(c(Cl)ccc1)F
• Canonical SMILES: O=C1[C@@H]2CC[C@H](N1Cc1cccc(c1F)Cl)C2
• InChI: InChI=1S/C13H13ClFNO/c14-11-3-1-2-9(12(11)15)7-16-10-5-4-8(6-10)13(16)17/h1-3,8,10H,4-7H2/t8-,10+/m1/s1
• InChIKey: XUYAESYSZSKXOC-SCZZXKLOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4R)-2-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4R)-2-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one
• 别名: (1S,4R)-2-(3-chloro-2-fluorobenzyl)-2-azabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.6890755
• LogD (pH = 7.4): 2.6890757
• Log P: 2.6890757
• 摩尔折射率: 63.9025 cm^3
• 极化性: 24.574245 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.12
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 2