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

• ChemBase编号: 737379
• 分子式: C17H22ClFN2O
• 平均质量: 324.8207832
• 单一同位素质量: 324.14046923
• SMILES: N1(C(=O)c2cc(cc(c2)F)Cl)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cc(F)cc(c1)Cl
• InChI: InChI=1S/C17H22ClFN2O/c1-2-5-20-9-12-3-4-16(20)11-21(10-12)17(22)13-6-14(18)8-15(19)7-13/h6-8,12,16H,2-5,9-11H2,1H3/t12-,16-/m1/s1
• InChIKey: QUSKHXGDVMCNJU-MLGOLLRUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(3-chloro-5-fluorobenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(3-chloro-5-fluorobenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(3-chloro-5-fluorobenzoyl)-6-propyl-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): 0.2314871
• LogD (pH = 7.4): 1.9091684
• Log P: 3.3145208
• 摩尔折射率: 87.0951 cm^3
• 极化性: 33.201225 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.97
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3