(1S,5R)-6-(4-chloro-2-fluorobenzoyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 840308
• 分子式: C19H24ClFN2O2
• 平均质量: 366.8574632
• 单一同位素质量: 366.15103392
• SMILES: N1(C(=O)c2c(cc(cc2)Cl)F)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: Clc1ccc(c(c1)F)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C19H24ClFN2O2/c20-14-2-4-17(18(21)9-14)19(24)23-11-13-1-3-16(23)12-22(10-13)15-5-7-25-8-6-15/h2,4,9,13,15-16H,1,3,5-8,10-12H2/t13-,16+/m0/s1
• InChIKey: NMJXKJTZQLBAKD-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(4-chloro-2-fluorobenzoyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(4-chloro-2-fluorobenzoyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(4-chloro-2-fluorobenzoyl)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7950284
• LogD (pH = 7.4): 0.8070231
• Log P: 2.3963766
• 摩尔折射率: 96.298 cm^3
• 极化性: 36.878586 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.39
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 2