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

• ChemBase编号: 360415
• 分子式: C21H22F2N2O
• 平均质量: 356.4089864
• 单一同位素质量: 356.17001977
• SMILES: N1(C(=O)c2c(cc(cc2)F)F)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Fc1ccc(c(c1)F)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C21H22F2N2O/c22-17-7-9-19(20(23)10-17)21(26)25-13-16-6-8-18(25)14-24(12-16)11-15-4-2-1-3-5-15/h1-5,7,9-10,16,18H,6,8,11-14H2/t16-,18+/m0/s1
• InChIKey: IIERCYWRNHZFLK-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-benzyl-6-(2,4-difluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-benzyl-6-(2,4-difluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-benzyl-6-(2,4-difluorobenzoyl)-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): 1.0146972
• LogD (pH = 7.4): 2.7880619
• Log P: 3.6983209
• 摩尔折射率: 97.8467 cm^3
• 极化性: 36.8769 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: 2.52
• LOG S: -3.95
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3