(1R,5R)-3-[2-(4-fluorophenyl)benzoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 509204
• 分子式: C23H27FN2O
• 平均质量: 366.4716832
• 单一同位素质量: 366.21074171
• SMILES: N1(C(=O)c2c(c3ccc(cc3)F)cccc2)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1c1ccc(cc1)F
• InChI: InChI=1S/C23H27FN2O/c1-2-13-25-14-17-7-12-20(25)16-26(15-17)23(27)22-6-4-3-5-21(22)18-8-10-19(24)11-9-18/h3-6,8-11,17,20H,2,7,12-16H2,1H3/t17-,20-/m1/s1
• InChIKey: JCZVXPIUBVGVGR-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-[2-(4-fluorophenyl)benzoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-[2-(4-fluorophenyl)benzoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[(4'-fluorobiphenyl-2-yl)carbonyl]-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): 1.1386158
• LogD (pH = 7.4): 2.7143595
• Log P: 4.357702
• 摩尔折射率: 107.4265 cm^3
• 极化性: 42.255936 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.6
• LOG S: -4.95
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4