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

• ChemBase编号: 428951
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(Cc3nnc(o3)CC)C[C@H](C1)CC2
• Canonical SMILES: CCc1nnc(o1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C18H27N5O2/c1-4-17-19-20-18(24-17)11-23-8-14-5-6-15(23)9-22(7-14)10-16-12(2)21-25-13(16)3/h14-15H,4-11H2,1-3H3/t14-,15+/m0/s1
• InChIKey: BLAKIRVFOLIYQT-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-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-6-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2011771
• LogD (pH = 7.4): -0.4371809
• Log P: 0.63000506
• 摩尔折射率: 97.5882 cm^3
• 极化性: 36.33522 Å^3
• 极化表面积: 71.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.26
• LOG S: -1.79
• 极化表面积: 71.43 Å^2
• 可自由旋转的化学键: 5