(1R,5R)-6-benzyl-3-[5-(methoxymethyl)thiophene-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 857509
• Molecular Formular: C21H26N2O2S
• Molecular Mass: 370.50834
• Monoisotopic Mass: 370.17149908
• SMILES: N1(C(=O)c2sc(cc2)COC)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: COCc1ccc(s1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C21H26N2O2S/c1-25-15-19-9-10-20(26-19)21(24)23-13-17-7-8-18(14-23)22(12-17)11-16-5-3-2-4-6-16/h2-6,9-10,17-18H,7-8,11-15H2,1H3/t17-,18-/m1/s1
• InChIKey: YANPUCNHBXJEGL-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-benzyl-3-[5-(methoxymethyl)thiophene-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-benzyl-3-[5-(methoxymethyl)thiophene-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-benzyl-3-{[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): 0.96140075
• LogD (pH = 7.4): 2.711837
• Log P: 3.3340147
• Molar Refractivity: 105.655 cm^3
• Polarizability: 40.594643 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: 2.69
• LOG S: -4.2
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5