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 ID: 514743
• Molecular Formular: C22H28N2O4
• Molecular Mass: 384.46872
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.583854
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5235956
• LogD (pH = 7.4): 1.5235965
• Log P: 1.5235969
• Molar Refractivity: 102.8459 cm^3
• Polarizability: 39.91871 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.24
• LOG S: -3.92
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 4