(1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(3,3,4,4-tetrafluorobutyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 672579
• 分子式: C19H26F4N2O
• 平均质量: 374.4161528
• 单一同位素质量: 374.19812634
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC)CCC(C(F)F)(F)F
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)CCC(C(F)F)(F)F
• InChI: InChI=1S/C19H26F4N2O/c1-26-17-6-3-14(4-7-17)10-24-11-15-2-5-16(13-24)25(12-15)9-8-19(22,23)18(20)21/h3-4,6-7,15-16,18H,2,5,8-13H2,1H3/t15-,16+/m0/s1
• InChIKey: IODLPWTVFULAQI-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(3,3,4,4-tetrafluorobutyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(3,3,4,4-tetrafluorobutyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-methoxybenzyl)-6-(3,3,4,4-tetrafluorobutyl)-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): 0.14405967
• LogD (pH = 7.4): 2.3520896
• Log P: 3.6114585
• 摩尔折射率: 92.6156 cm^3
• 极化性: 35.46169 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.19
• LOG S: -3.65
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7