1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4,4,4-trifluorobutan-1-one

• ChemBase编号: 348137
• 分子式: C18H21F3N2O2
• 平均质量: 354.3667496
• 单一同位素质量: 354.15551258
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C(=O)CCC(F)(F)F)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)CCC(F)(F)F
• InChI: InChI=1S/C18H21F3N2O2/c19-18(20,21)9-8-16(24)23-11-13-6-7-15(23)12-22(10-13)17(25)14-4-2-1-3-5-14/h1-5,13,15H,6-12H2/t13-,15+/m0/s1
• InChIKey: CQCNNMPPDVMANS-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4,4,4-trifluorobutan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4,4,4-trifluorobutan-1-one
• 别名: (1S*,5R*)-3-benzoyl-6-(4,4,4-trifluorobutanoyl)-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): 2.250604
• LogD (pH = 7.4): 2.2506044
• Log P: 2.2506044
• 摩尔折射率: 87.0837 cm^3
• 极化性: 32.474686 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.25
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4