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

• ChemBase编号: 391308
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(Cc3nc(no3)COC)C[C@H](C1)CC2
• Canonical SMILES: COCc1noc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C18H27N5O3/c1-12-16(13(2)25-20-12)9-22-6-14-4-5-15(8-22)23(7-14)10-18-19-17(11-24-3)21-26-18/h14-15H,4-11H2,1-3H3/t14-,15+/m0/s1
• InChIKey: DMTVVMLRDCTDLM-LSDHHAIUSA-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-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-6-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.7049657
• LogD (pH = 7.4): 0.08604433
• Log P: 1.1156842
• 摩尔折射率: 99.2889 cm^3
• 极化性: 37.131096 Å^3
• 极化表面积: 80.66 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: 8
• 质子供体: 0
• Log P: 0.57
• LOG S: -1.31
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 6