(1S,5R)-6-{[4-(difluoromethoxy)phenyl]methyl}-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 784218
• 分子式: C21H25F2N3O
• 平均质量: 373.4395064
• 单一同位素质量: 373.19656888
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)Cc1ccc(OC(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)F
• InChI: InChI=1S/C21H25F2N3O/c22-21(23)27-20-7-4-16(5-8-20)13-26-14-18-3-6-19(26)15-25(12-18)11-17-2-1-9-24-10-17/h1-2,4-5,7-10,18-19,21H,3,6,11-15H2/t18-,19+/m0/s1
• InChIKey: AGEVWLKFWUUDGQ-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{[4-(difluoromethoxy)phenyl]methyl}-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{[4-(difluoromethoxy)phenyl]methyl}-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[4-(difluoromethoxy)benzyl]-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): 0.4965814
• LogD (pH = 7.4): 2.5776517
• Log P: 3.6077359
• 摩尔折射率: 101.4 cm^3
• 极化性: 39.09088 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.17
• LOG S: -1.47
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6