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

• ChemBase编号: 400217
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: c1(nc(on1)CN1C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC)c1occc1
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1onc(n1)c1ccco1
• InChI: InChI=1S/C17H22N4O4/c1-23-8-6-21-13-5-4-12(17(21)22)9-20(10-13)11-15-18-16(19-25-15)14-3-2-7-24-14/h2-3,7,12-13H,4-6,8-11H2,1H3/t12-,13+/m0/s1
• InChIKey: XNIAHOPVYIWOCB-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}-6-(2-methoxyethyl)-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): -0.8627783
• LogD (pH = 7.4): 0.69286585
• Log P: 0.95425963
• 摩尔折射率: 100.934 cm^3
• 极化性: 34.890553 Å^3
• 极化表面积: 84.84 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: 7
• 质子供体: 0
• Log P: 1.38
• LOG S: -2.9
• 极化表面积: 84.84 Å^2
• 可自由旋转的化学键: 6