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

• ChemBase编号: 353802
• 分子式: C21H28FN3O
• 平均质量: 357.4649232
• 单一同位素质量: 357.22164075
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(C[C@H](C1)CC2)Cc1cc(c(cc1)F)C
• Canonical SMILES: Cc1cc(ccc1F)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C21H28FN3O/c1-14-8-17(5-7-21(14)22)10-25-11-18-4-6-19(25)12-24(9-18)13-20-15(2)23-26-16(20)3/h5,7-8,18-19H,4,6,9-13H2,1-3H3/t18-,19+/m0/s1
• InChIKey: BBYMLBQUHBTNNF-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-[(4-fluoro-3-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-[(4-fluoro-3-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-6-(4-fluoro-3-methylbenzyl)-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): 0.22357814
• LogD (pH = 7.4): 1.8798158
• Log P: 3.4079216
• 摩尔折射率: 103.5256 cm^3
• 极化性: 39.010586 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: 2.86
• LOG S: -3.24
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4