(1S,5R)-6-[(3,5-difluorophenyl)methyl]-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 351686
• 分子式: C20H25F2N3O
• 平均质量: 361.4288064
• 单一同位素质量: 361.19656888
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(Cc3cc(cc(c3)F)F)C[C@H](C1)CC2
• Canonical SMILES: Fc1cc(cc(c1)F)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C20H25F2N3O/c1-13-20(14(2)26-23-13)12-24-8-15-3-4-19(11-24)25(9-15)10-16-5-17(21)7-18(22)6-16/h5-7,15,19H,3-4,8-12H2,1-2H3/t15-,19+/m0/s1
• InChIKey: OOWCATBICCPXRJ-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(3,5-difluorophenyl)methyl]-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(3,5-difluorophenyl)methyl]-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(3,5-difluorobenzyl)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-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): -0.06938835
• LogD (pH = 7.4): 1.6284685
• Log P: 3.0372021
• 摩尔折射率: 98.7008 cm^3
• 极化性: 36.939426 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -2.95
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4