(1S,5R)-3-[(4-fluorophenyl)methyl]-6-[5-(methoxymethyl)furan-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 526012
• Molecular Formular: C21H25FN2O3
• Molecular Mass: 372.4332032
• Monoisotopic Mass: 372.18492089
• SMILES: N1(C(=O)c2oc(cc2)COC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H25FN2O3/c1-26-14-19-8-9-20(27-19)21(25)24-12-16-4-7-18(24)13-23(11-16)10-15-2-5-17(22)6-3-15/h2-3,5-6,8-9,16,18H,4,7,10-14H2,1H3/t16-,18+/m0/s1
• InChIKey: YQYVWDMRXYLRAK-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-[5-(methoxymethyl)furan-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-[5-(methoxymethyl)furan-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-(4-fluorobenzyl)-6-[5-(methoxymethyl)-2-furoyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.31877545
• LogD (pH = 7.4): 1.9953377
• Log P: 2.4116435
• Molar Refractivity: 101.4658 cm^3
• Polarizability: 38.480858 Å^3
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.39
• LOG S: -3.96
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 5