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

• ChemBase编号: 368228
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: N1(C(=O)c2oc(cc2)OC)[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: COc1ccc(o1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C18H24N2O4/c1-23-16-8-7-15(24-16)18(22)20-10-12-5-6-14(20)11-19(9-12)17(21)13-3-2-4-13/h7-8,12-14H,2-6,9-11H2,1H3/t12-,14+/m0/s1
• InChIKey: KFUUKMSFFVABOU-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-cyclobutanecarbonyl-6-(5-methoxyfuran-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-cyclobutanecarbonyl-6-(5-methoxyfuran-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-(5-methoxy-2-furoyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1315683
• LogD (pH = 7.4): 1.1315696
• Log P: 1.1315696
• 摩尔折射率: 87.1801 cm^3
• 极化性: 33.738758 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.47
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 3