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

• ChemBase ID: 438729
• Molecular Formular: C21H25FN2O2S
• Molecular Mass: 388.4988032
• Monoisotopic Mass: 388.16207727
• SMILES: N1(C(=O)c2sc(cc2)COC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: COCc1ccc(s1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H25FN2O2S/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: YPVGICJYJSYHNO-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.508252
• LogD (pH = 7.4): 3.1358142
• Log P: 3.4767165
• Molar Refractivity: 105.8714 cm^3
• Polarizability: 40.274876 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.74
• LOG S: -4.37
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5