1-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[3-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase编号: 452444
• 分子式: C17H21F3N2O
• 平均质量: 326.3566496
• 单一同位素质量: 326.16059796
• SMILES: N1(C(=O)Cc2cc(C(F)(F)F)ccc2)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H21F3N2O/c1-21-9-13-5-6-15(11-21)22(10-13)16(23)8-12-3-2-4-14(7-12)17(18,19)20/h2-4,7,13,15H,5-6,8-11H2,1H3/t13-,15+/m0/s1
• InChIKey: VICJBHAKGFNMOZ-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[3-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
• 别名: (1S*,5R*)-3-methyl-6-{[3-(trifluoromethyl)phenyl]acetyl}-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): -0.35468364
• LogD (pH = 7.4): 1.3908206
• Log P: 2.5464578
• 摩尔折射率: 82.8264 cm^3
• 极化性: 31.051235 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: 2.71
• LOG S: -3.89
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3