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

• ChemBase编号: 479662
• 分子式: C20H28F2N2O
• 平均质量: 350.4459264
• 单一同位素质量: 350.21696997
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(OC(F)F)cc1)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)OC(F)F)C
• InChI: InChI=1S/C20H28F2N2O/c1-15(2)9-10-24-13-17-3-6-18(24)14-23(12-17)11-16-4-7-19(8-5-16)25-20(21)22/h4-5,7-9,17-18,20H,3,6,10-14H2,1-2H3/t17-,18+/m0/s1
• InChIKey: BRNAWZNDSLAFMT-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[4-(difluoromethoxy)phenyl]methyl}-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-{[4-(difluoromethoxy)phenyl]methyl}-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[4-(difluoromethoxy)benzyl]-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0441804
• LogD (pH = 7.4): 3.226096
• Log P: 4.4621816
• 摩尔折射率: 98.0625 cm^3
• 极化性: 37.514008 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 4.01
• LOG S: -4.17
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6