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

• ChemBase编号: 702197
• 分子式: C19H22ClFN2O2
• 平均质量: 364.8415832
• 单一同位素质量: 364.13538385
• SMILES: N1(C(=O)c2cc(cc(c2)F)Cl)[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: Fc1cc(Cl)cc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C19H22ClFN2O2/c20-15-6-14(7-16(21)8-15)19(25)23-10-12-4-5-17(23)11-22(9-12)18(24)13-2-1-3-13/h6-8,12-13,17H,1-5,9-11H2/t12-,17+/m0/s1
• InChIKey: RTDVEVBZKOXBDC-YVEFUNNKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-chloro-5-fluorobenzoyl)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(3-chloro-5-fluorobenzoyl)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(3-chloro-5-fluorobenzoyl)-3-(cyclobutylcarbonyl)-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): 2.8864484
• LogD (pH = 7.4): 2.8864498
• Log P: 2.8864498
• 摩尔折射率: 94.0939 cm^3
• 极化性: 35.89279 Å^3
• 极化表面积: 40.62 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: 2.08
• LOG S: -3.64
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2