1-[(1S,5R)-6-(2-chloro-6-fluoro-3-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 612687
• 分子式: C17H20ClFN2O2
• 平均质量: 338.8043032
• 单一同位素质量: 338.11973379
• SMILES: C(=O)(N1[C@H]2CN(C(=O)C)C[C@@H](C1)CC2)c1c(c(ccc1F)C)Cl
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1c(F)ccc(c1Cl)C
• InChI: InChI=1S/C17H20ClFN2O2/c1-10-3-6-14(19)15(16(10)18)17(23)21-8-12-4-5-13(21)9-20(7-12)11(2)22/h3,6,12-13H,4-5,7-9H2,1-2H3/t12-,13+/m0/s1
• InChIKey: GLMABYNCTYWABE-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-(2-chloro-6-fluoro-3-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-(2-chloro-6-fluoro-3-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1S*,5R*)-3-acetyl-6-(2-chloro-6-fluoro-3-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): 2.175506
• LogD (pH = 7.4): 2.1755064
• Log P: 2.1755064
• 摩尔折射率: 87.1349 cm^3
• 极化性: 32.891907 Å^3
• 极化表面积: 40.62 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: 1.29
• LOG S: -2.77
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1