(1S,5R)-3-benzyl-6-(2,3-difluoro-6-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 471319
• 分子式: C22H24F2N2O2
• 平均质量: 386.4349664
• 单一同位素质量: 386.18058446
• SMILES: C(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1)c1c(c(ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)F)F
• InChI: InChI=1S/C22H24F2N2O2/c1-28-19-10-9-18(23)21(24)20(19)22(27)26-13-16-7-8-17(26)14-25(12-16)11-15-5-3-2-4-6-15/h2-6,9-10,16-17H,7-8,11-14H2,1H3/t16-,17+/m0/s1
• InChIKey: TXZACSAAUFUUQD-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-benzyl-6-(2,3-difluoro-6-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-benzyl-6-(2,3-difluoro-6-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-benzyl-6-(2,3-difluoro-6-methoxybenzoyl)-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): 0.7919392
• LogD (pH = 7.4): 2.5614328
• Log P: 3.5406497
• 摩尔折射率: 104.3099 cm^3
• 极化性: 39.415665 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: 2.82
• LOG S: -4.43
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4