(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 574963
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nnc(o1)C)Cc1c(onc1C)C
• Canonical SMILES: Cc1nnc(o1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C17H23N5O3/c1-10-15(11(2)25-20-10)8-22-14-5-4-13(17(22)23)6-21(7-14)9-16-19-18-12(3)24-16/h13-14H,4-9H2,1-3H3/t13-,14+/m0/s1
• InChIKey: OBIWCLGSRRLIOR-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4812218
• LogD (pH = 7.4): -0.75474745
• Log P: -0.7300668
• 摩尔折射率: 92.6345 cm^3
• 极化性: 34.24515 Å^3
• 极化表面积: 88.5 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: 7
• 质子供体: 0
• Log P: 0.55
• LOG S: -2.19
• 极化表面积: 88.5 Å^2
• 可自由旋转的化学键: 4