(1R,5R)-3-benzoyl-6-[(4-fluoro-3-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 692833
• 分子式: C22H25FN2O
• 平均质量: 352.4451032
• 单一同位素质量: 352.19509165
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1cc(c(cc1)F)C
• Canonical SMILES: O=C(c1ccccc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(c(c1)C)F
• InChI: InChI=1S/C22H25FN2O/c1-16-11-17(8-10-21(16)23)12-24-13-18-7-9-20(24)15-25(14-18)22(26)19-5-3-2-4-6-19/h2-6,8,10-11,18,20H,7,9,12-15H2,1H3/t18-,20-/m1/s1
• InChIKey: BOWTXKHKUJGORY-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-benzoyl-6-[(4-fluoro-3-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-benzoyl-6-[(4-fluoro-3-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-benzoyl-6-(4-fluoro-3-methylbenzyl)-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): 1.792502
• LogD (pH = 7.4): 3.5231893
• Log P: 4.0690403
• 摩尔折射率: 102.6715 cm^3
• 极化性: 38.967007 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: 3.14
• LOG S: -4.45
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3