4-{5-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]furan-2-yl}-2-methylbut-3-yn-2-ol

• ChemBase编号: 514743
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: N1(C(=O)c2oc(C#CC(O)(C)C)cc2)[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(o1)C#CC(O)(C)C)C1CCC1
• InChI: InChI=1S/C22H28N2O4/c1-22(2,27)11-10-18-8-9-19(28-18)21(26)24-13-15-6-7-17(24)14-23(12-15)20(25)16-4-3-5-16/h8-9,15-17,27H,3-7,12-14H2,1-2H3/t15-,17+/m0/s1
• InChIKey: ZKVXSJHPRJNXER-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]furan-2-yl}-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-{5-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]furan-2-yl}-2-methylbut-3-yn-2-ol
• 别名: 4-(5-{[(1S*,5R*)-3-(cyclobutylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-2-furyl)-2-methylbut-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.583854
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5235956
• LogD (pH = 7.4): 1.5235965
• Log P: 1.5235969
• 摩尔折射率: 102.8459 cm^3
• 极化性: 39.91871 Å^3
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.92
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 4