(1R,5R)-6-methyl-3-(2,4,5-trifluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 822217
• 分子式: C15H17F3N2O
• 平均质量: 298.3034896
• 单一同位素质量: 298.12929783
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)C)c(cc(c(c1)F)F)F
• Canonical SMILES: CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cc(F)c(cc1F)F
• InChI: InChI=1S/C15H17F3N2O/c1-19-6-9-2-3-10(19)8-20(7-9)15(21)11-4-13(17)14(18)5-12(11)16/h4-5,9-10H,2-3,6-8H2,1H3/t9-,10-/m1/s1
• InChIKey: IVBPQTIRFSQZLQ-NXEZZACHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-methyl-3-(2,4,5-trifluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-methyl-3-(2,4,5-trifluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-methyl-3-(2,4,5-trifluorobenzoyl)-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): -0.42131445
• LogD (pH = 7.4): 1.3493394
• Log P: 2.1165497
• 摩尔折射率: 73.4505 cm^3
• 极化性: 27.12622 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.26
• LOG S: -2.45
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 1