(1R,5R)-6-{[2-(difluoromethoxy)phenyl]methyl}-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 742709
• 分子式: C21H23F2N3O2
• 平均质量: 387.4230264
• 单一同位素质量: 387.17583343
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(Cc3c(OC(F)F)cccc3)C[C@H](C1)CC2
• Canonical SMILES: FC(Oc1ccccc1CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1)F
• InChI: InChI=1S/C21H23F2N3O2/c22-21(23)28-19-7-2-1-5-16(19)13-25-11-15-8-9-17(25)14-26(12-15)20(27)18-6-3-4-10-24-18/h1-7,10,15,17,21H,8-9,11-14H2/t15-,17-/m1/s1
• InChIKey: PRUYLPDXJZYBAH-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-{[2-(difluoromethoxy)phenyl]methyl}-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-{[2-(difluoromethoxy)phenyl]methyl}-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[2-(difluoromethoxy)benzyl]-3-(pyridin-2-ylcarbonyl)-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): 1.7849206
• LogD (pH = 7.4): 3.1872814
• Log P: 3.350182
• 摩尔折射率: 101.3571 cm^3
• 极化性: 38.62169 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.6
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5