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

• ChemBase编号: 748805
• 分子式: C18H26F2N2O
• 平均质量: 324.4086464
• 单一同位素质量: 324.2013199
• SMILES: N1(Cc2c(OC(F)F)cccc2)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1OC(F)F
• InChI: InChI=1S/C18H26F2N2O/c1-2-9-22-11-14-7-8-16(22)13-21(10-14)12-15-5-3-4-6-17(15)23-18(19)20/h3-6,14,16,18H,2,7-13H2,1H3/t14-,16+/m0/s1
• InChIKey: JKWGDWDWEPHRJO-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[2-(difluoromethoxy)phenyl]methyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-{[2-(difluoromethoxy)phenyl]methyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[2-(difluoromethoxy)benzyl]-6-propyl-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): 0.111719035
• LogD (pH = 7.4): 2.2799401
• Log P: 3.9802656
• 摩尔折射率: 88.2169 cm^3
• 极化性: 34.085533 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: 3.25
• LOG S: -3.33
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6