N-(furan-2-ylmethyl)-2-[(1S,5R)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase ID: 416263
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CC(=O)NCc1occc1)CC=C(C)C
• Canonical SMILES: O=C(CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC=C(C)C)NCc1ccco1
• InChI: InChI=1S/C19H27N3O3/c1-14(2)7-8-22-16-6-5-15(19(22)24)11-21(12-16)13-18(23)20-10-17-4-3-9-25-17/h3-4,7,9,15-16H,5-6,8,10-13H2,1-2H3,(H,20,23)/t15-,16+/m0/s1
• InChIKey: WUXVIEPXBDUPPV-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-2-[(1S,5R)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-2-[(1S,5R)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• Synonyms: N-(2-furylmethyl)-2-[(1S*,5R*)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.180241
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.25143787
• LogD (pH = 7.4): 0.90673196
• Log P: 0.9885218
• Molar Refractivity: 96.458 cm^3
• Polarizability: 37.06905 Å^3
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.38
• LOG S: -3.75
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 6