(1S,5R)-N-[4-(furan-2-ylmethoxy)phenyl]-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide

• ChemBase ID: 545851
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: N1(C(=O)Nc2ccc(OCc3occc3)cc2)C[C@@H]2C(=O)N[C@H](C1)CCC2
• Canonical SMILES: O=C(N1C[C@@H]2CCC[C@H](C1)C(=O)N2)Nc1ccc(cc1)OCc1ccco1
• InChI: InChI=1S/C20H23N3O4/c24-19-14-3-1-4-16(21-19)12-23(11-14)20(25)22-15-6-8-17(9-7-15)27-13-18-5-2-10-26-18/h2,5-10,14,16H,1,3-4,11-13H2,(H,21,24)(H,22,25)/t14-,16+/m1/s1
• InChIKey: TUOUPOHULORHJM-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-N-[4-(furan-2-ylmethoxy)phenyl]-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
• IUPAC Traditional name: (1S,5R)-N-[4-(furan-2-ylmethoxy)phenyl]-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
• Synonyms: (1S*,5R*)-N-[4-(2-furylmethoxy)phenyl]-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.65749
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9303735
• LogD (pH = 7.4): 1.9303734
• Log P: 1.9303737
• Molar Refractivity: 100.1068 cm^3
• Polarizability: 37.994686 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.79
• LOG S: -2.57
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 4