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

• ChemBase编号: 692857
• 分子式: C16H20ClFN2O
• 平均质量: 310.7942032
• 单一同位素质量: 310.12481917
• SMILES: N1(C(=O)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1cc(c(cc1)Cl)F
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C16H20ClFN2O/c1-11(21)19-8-13-2-4-14(10-19)20(9-13)7-12-3-5-15(17)16(18)6-12/h3,5-6,13-14H,2,4,7-10H2,1H3/t13-,14+/m0/s1
• InChIKey: GIGSIBJZYCLMHE-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-[(4-chloro-3-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-[(4-chloro-3-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-acetyl-6-(4-chloro-3-fluorobenzyl)-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): 0.81455994
• LogD (pH = 7.4): 2.165345
• Log P: 2.3054893
• 摩尔折射率: 81.7646 cm^3
• 极化性: 31.59573 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.74
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2