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

• ChemBase编号: 330947
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1c(noc1CN1C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC)c1ccc(cc1)C
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1onc(n1)c1ccc(cc1)C
• InChI: InChI=1S/C20H26N4O3/c1-14-3-5-15(6-4-14)19-21-18(27-22-19)13-23-11-16-7-8-17(12-23)24(20(16)25)9-10-26-2/h3-6,16-17H,7-13H2,1-2H3/t16-,17+/m0/s1
• InChIKey: HRUWOKKEDLQZFQ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-{[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-{[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-{[3-(4-methylphenyl)-1,2,4-oxadiazol-5-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): 0.3986086
• LogD (pH = 7.4): 2.0416083
• Log P: 2.3984704
• 摩尔折射率: 113.5843 cm^3
• 极化性: 39.711033 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.51
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6