(1S,5R)-6-(2,6-difluoro-4-methoxybenzoyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 770804
• 分子式: C21H23F2N3O2
• 平均质量: 387.4230264
• 单一同位素质量: 387.17583343
• SMILES: C(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)c1c(cc(cc1F)OC)F
• Canonical SMILES: COc1cc(F)c(c(c1)F)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C21H23F2N3O2/c1-28-17-7-18(22)20(19(23)8-17)21(27)26-12-15-4-5-16(26)13-25(11-15)10-14-3-2-6-24-9-14/h2-3,6-9,15-16H,4-5,10-13H2,1H3/t15-,16+/m0/s1
• InChIKey: PJHASHJVTIHXDU-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2,6-difluoro-4-methoxybenzoyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2,6-difluoro-4-methoxybenzoyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2,6-difluoro-4-methoxybenzoyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.14783323
• LogD (pH = 7.4): 1.8514558
• Log P: 2.3229773
• 摩尔折射率: 102.153 cm^3
• 极化性: 38.55173 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 1.06
• LOG S: -1.63
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4