(1S,5R)-6-(2,5-dimethylfuran-3-carbonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 543441
• 分子式: C15H22N2O2
• 平均质量: 262.34738
• 单一同位素质量: 262.16812795
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)C)c(oc(c1)C)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C15H22N2O2/c1-10-6-14(11(2)19-10)15(18)17-8-12-4-5-13(17)9-16(3)7-12/h6,12-13H,4-5,7-9H2,1-3H3/t12-,13+/m0/s1
• InChIKey: CJIBRQLLHOEBOI-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2,5-dimethylfuran-3-carbonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2,5-dimethylfuran-3-carbonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2,5-dimethyl-3-furoyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.5473847
• LogD (pH = 7.4): 0.21953295
• Log P: 1.2278122
• 摩尔折射率: 75.6141 cm^3
• 极化性: 28.36749 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.87
• LOG S: -2.71
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 1