(1S,5R)-3-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 853807
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nc(no1)CCOC)CC=C(C)C
• Canonical SMILES: COCCc1noc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC=C(C)C
• InChI: InChI=1S/C18H28N4O3/c1-13(2)6-8-22-15-5-4-14(18(22)23)10-21(11-15)12-17-19-16(20-25-17)7-9-24-3/h6,14-15H,4-5,7-12H2,1-3H3/t14-,15+/m0/s1
• InChIKey: OEPLAIMWSJSHMD-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-6-(3-methyl-2-buten-1-yl)-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): 0.4677301
• LogD (pH = 7.4): 1.4327885
• Log P: 1.4810214
• 摩尔折射率: 96.9839 cm^3
• 极化性: 36.581142 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.47
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7