2-(3-chloro-4-fluorophenoxy)-1-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 354653
• 分子式: C16H20ClFN2O2
• 平均质量: 326.7936032
• 单一同位素质量: 326.11973379
• SMILES: N1(C(=O)COc2cc(c(cc2)F)Cl)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)COc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C16H20ClFN2O2/c1-19-7-11-2-3-12(9-19)20(8-11)16(21)10-22-13-4-5-15(18)14(17)6-13/h4-6,11-12H,2-3,7-10H2,1H3/t11-,12+/m0/s1
• InChIKey: PFPSHGYLFSRXOQ-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-fluorophenoxy)-1-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(3-chloro-4-fluorophenoxy)-1-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(3-chloro-4-fluorophenoxy)acetyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 16.540634
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.682821
• LogD (pH = 7.4): 1.08348
• Log P: 2.0979197
• 摩尔折射率: 83.1141 cm^3
• 极化性: 32.315964 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.0
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3