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

• ChemBase编号: 686769
• 分子式: C13H13Cl2NO
• 平均质量: 270.15442
• 单一同位素质量: 269.0374194
• SMILES: N1(C(=O)[C@H]2C[C@@H]1CC2)Cc1cc(c(cc1)Cl)Cl
• Canonical SMILES: O=C1[C@@H]2CC[C@H](N1Cc1ccc(c(c1)Cl)Cl)C2
• InChI: InChI=1S/C13H13Cl2NO/c14-11-4-1-8(5-12(11)15)7-16-10-3-2-9(6-10)13(16)17/h1,4-5,9-10H,2-3,6-7H2/t9-,10+/m1/s1
• InChIKey: HRVKWCSOBLZNGK-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4R)-2-[(3,4-dichlorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4R)-2-[(3,4-dichlorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one
• 别名: (1S,4R)-2-(3,4-dichlorobenzyl)-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): 3.1504183
• LogD (pH = 7.4): 3.1504183
• Log P: 3.1504183
• 摩尔折射率: 68.4909 cm^3
• 极化性: 26.763378 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: 2.73
• LOG S: -3.5
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 2