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

• ChemBase编号: 696871
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: N1(C(=O)c2cc(F)ccc2)[C@H]2CN(Cc3c(onc3C)C)C[C@@H](C1)CC2
• Canonical SMILES: Fc1cccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C20H24FN3O2/c1-13-19(14(2)26-22-13)12-23-9-15-6-7-18(11-23)24(10-15)20(25)16-4-3-5-17(21)8-16/h3-5,8,15,18H,6-7,9-12H2,1-2H3/t15-,18+/m0/s1
• InChIKey: KOYAOUOFIOBXOV-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(3-fluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(3-fluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-6-(3-fluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.22
• 极化表面积: 49.58 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.07450338
• LogD (pH = 7.4): 1.778425
• Log P: 2.251096
• 摩尔折射率: 98.8135 cm^3
• 极化性: 36.749825 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3