(1S,5R)-3-{[4-(difluoromethoxy)phenyl]methyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 508810
• 分子式: C18H24F2N2O2
• 平均质量: 338.3921664
• 单一同位素质量: 338.18058446
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1ccc(OC(F)F)cc1)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1ccc(cc1)OC(F)F
• InChI: InChI=1S/C18H24F2N2O2/c1-2-9-22-15-6-5-14(17(22)23)11-21(12-15)10-13-3-7-16(8-4-13)24-18(19)20/h3-4,7-8,14-15,18H,2,5-6,9-12H2,1H3/t14-,15+/m0/s1
• InChIKey: QAVQPMVAGDMAQI-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[4-(difluoromethoxy)phenyl]methyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{[4-(difluoromethoxy)phenyl]methyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[4-(difluoromethoxy)benzyl]-6-propyl-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): 0.8625537
• LogD (pH = 7.4): 2.6256492
• Log P: 3.3207297
• 摩尔折射率: 87.8901 cm^3
• 极化性: 33.822502 Å^3
• 极化表面积: 32.78 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: 2.73
• LOG S: -4.0
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6