(1S,5R)-6-(2,4-difluorobenzoyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 760125
• 分子式: C22H24F2N2O2
• 平均质量: 386.4349664
• 单一同位素质量: 386.18058446
• SMILES: N1(C(=O)c2c(cc(cc2)F)F)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(cc1F)F
• InChI: InChI=1S/C22H24F2N2O2/c1-28-19-7-3-15(4-8-19)11-25-12-16-2-6-18(14-25)26(13-16)22(27)20-9-5-17(23)10-21(20)24/h3-5,7-10,16,18H,2,6,11-14H2,1H3/t16-,18+/m0/s1
• InChIKey: XITLKWPOYXECJP-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2,4-difluorobenzoyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2,4-difluorobenzoyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2,4-difluorobenzoyl)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1991636
• LogD (pH = 7.4): 2.9438415
• Log P: 3.5406497
• 摩尔折射率: 104.3099 cm^3
• 极化性: 39.414394 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.43
• LOG S: -4.09
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4