(1R,5R)-3-(2-chloro-6-fluorobenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 457869
• 分子式: C17H22ClFN2O
• 平均质量: 324.8207832
• 单一同位素质量: 324.14046923
• SMILES: N1(C(=O)c2c(F)cccc2Cl)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1c(F)cccc1Cl
• InChI: InChI=1S/C17H22ClFN2O/c1-2-8-20-9-12-6-7-13(20)11-21(10-12)17(22)16-14(18)4-3-5-15(16)19/h3-5,12-13H,2,6-11H2,1H3/t12-,13-/m1/s1
• InChIKey: DFVJNXLJJDZZQK-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(2-chloro-6-fluorobenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(2-chloro-6-fluorobenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(2-chloro-6-fluorobenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

Provided by Chembridge

• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.7

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.3167111
• LogD (pH = 7.4): 2.033004
• Log P: 3.3145208
• 摩尔折射率: 87.0951 cm^3
• 极化性: 33.217484 Å^3
• 极化表面积: 23.55 Å^2