(1S,5R)-3-[4-(difluoromethoxy)benzoyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 356964
• 分子式: C20H24F2N2O3
• 平均质量: 378.4129664
• 单一同位素质量: 378.17549908
• SMILES: N1(C(=O)c2ccc(OC(F)F)cc2)C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc(cc1)OC(F)F)C
• InChI: InChI=1S/C20H24F2N2O3/c1-13(2)9-10-24-16-6-3-15(19(24)26)11-23(12-16)18(25)14-4-7-17(8-5-14)27-20(21)22/h4-5,7-9,15-16,20H,3,6,10-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: PVPHTMHSKAPKBO-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[4-(difluoromethoxy)benzoyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[4-(difluoromethoxy)benzoyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[4-(difluoromethoxy)benzoyl]-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1592405
• LogD (pH = 7.4): 3.159241
• Log P: 3.159241
• 摩尔折射率: 98.0648 cm^3
• 极化性: 36.782913 Å^3
• 极化表面积: 49.85 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: 2.8
• LOG S: -4.35
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5