(1S,5R)-6-{[4-(difluoromethoxy)phenyl]methyl}-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 350904
• 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)Cc1ncccc1)Cc1ccc(OC(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)F
• InChI: InChI=1S/C21H25F2N3O/c22-21(23)27-20-8-5-16(6-9-20)12-26-13-17-4-7-19(26)15-25(11-17)14-18-3-1-2-10-24-18/h1-3,5-6,8-10,17,19,21H,4,7,11-15H2/t17-,19+/m0/s1
• InChIKey: XYUFESVJPLFQCI-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{[4-(difluoromethoxy)phenyl]methyl}-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{[4-(difluoromethoxy)phenyl]methyl}-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[4-(difluoromethoxy)benzyl]-3-(pyridin-2-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): 0.86279655
• LogD (pH = 7.4): 2.8665605
• Log P: 3.6892078
• 摩尔折射率: 100.8778 cm^3
• 极化性: 39.091705 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