(1S,5R)-3-benzyl-6-(4-fluoro-2-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 843530
• 分子式: C22H25FN2O
• 平均质量: 352.4451032
• 单一同位素质量: 352.19509165
• SMILES: N1(C(=O)c2c(cc(cc2)F)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Fc1ccc(c(c1)C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C22H25FN2O/c1-16-11-19(23)8-10-21(16)22(26)25-14-18-7-9-20(25)15-24(13-18)12-17-5-3-2-4-6-17/h2-6,8,10-11,18,20H,7,9,12-15H2,1H3/t18-,20+/m0/s1
• InChIKey: LYBURFLBNKAIAC-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-benzyl-6-(4-fluoro-2-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-benzyl-6-(4-fluoro-2-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-benzyl-6-(4-fluoro-2-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2527746
• LogD (pH = 7.4): 3.0144572
• Log P: 4.0690403
• 摩尔折射率: 102.6715 cm^3
• 极化性: 38.96632 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: 3.31
• LOG S: -4.6
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3