(1R,5S,8R)-3-{[4-(difluoromethoxy)phenyl]methyl}-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine

• ChemBase编号: 729269
• 分子式: C17H24F2N2O
• 平均质量: 310.3820664
• 单一同位素质量: 310.18566984
• SMILES: N1(C[C@H]2[C@H]([C@@H](C1)CC2)N(C)C)Cc1ccc(OC(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)[C@@H]2N(C)C)F
• InChI: InChI=1S/C17H24F2N2O/c1-20(2)16-13-5-6-14(16)11-21(10-13)9-12-3-7-15(8-4-12)22-17(18)19/h3-4,7-8,13-14,16-17H,5-6,9-11H2,1-2H3/t13-,14+,16+
• InChIKey: NISPLMRDUMSDMG-FOLVSLTJSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8R)-3-{[4-(difluoromethoxy)phenyl]methyl}-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine
• IUPAC传统名: (1R,5S,8R)-3-{[4-(difluoromethoxy)phenyl]methyl}-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine
• 别名: (8-syn)-3-[4-(difluoromethoxy)benzyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3466278
• LogD (pH = 7.4): 0.23405208
• Log P: 3.205457
• 摩尔折射率: 83.5545 cm^3
• 极化性: 32.2503 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 2.6
• LOG S: -2.68
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5