(1R,5R)-6-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 849205
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(Cc3oc(nn3)c3occc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1nnc(o1)c1ccco1)N(C)C
• InChI: InChI=1S/C17H23N5O3/c1-20(2)17(23)22-9-12-5-6-13(10-22)21(8-12)11-15-18-19-16(25-15)14-4-3-7-24-14/h3-4,7,12-13H,5-6,8-11H2,1-2H3/t12-,13-/m1/s1
• InChIKey: FKCWMCYCSSMJBH-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-{[5-(2-furyl)-1,3,4-oxadiazol-2-yl]methyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4093397
• LogD (pH = 7.4): -0.26629683
• Log P: -0.18782768
• 摩尔折射率: 102.9586 cm^3
• 极化性: 35.317783 Å^3
• 极化表面积: 78.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.34
• LOG S: -3.32
• 极化表面积: 78.85 Å^2
• 可自由旋转的化学键: 3