propyl (1R,5S,6R)-6-{[(1,1-dioxo-1λ6-thian-4-yl)(methyl)amino]methyl}-3-azabicyclo[3.1.0]hexane-3-carboxylate

• ChemBase ID: 586888
• Molecular Formular: C16H28N2O4S
• Molecular Mass: 344.46952
• Monoisotopic Mass: 344.17697839
• SMILES: [C@@H]12[C@@H]([C@H]1CN(C1CCS(=O)(=O)CC1)C)CN(C2)C(=O)OCCC
• Canonical SMILES: CCCOC(=O)N1C[C@@H]2[C@H](C1)[C@H]2CN(C1CCS(=O)(=O)CC1)C
• InChI: InChI=1S/C16H28N2O4S/c1-3-6-22-16(19)18-10-14-13(15(14)11-18)9-17(2)12-4-7-23(20,21)8-5-12/h12-15H,3-11H2,1-2H3/t13-,14-,15+
• InChIKey: ZBFNEGCFJDRPHY-QKDCVEJESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl (1R,5S,6R)-6-{[(1,1-dioxo-1λ^6-thian-4-yl)(methyl)amino]methyl}-3-azabicyclo[3.1.0]hexane-3-carboxylate
• IUPAC Traditional name: propyl (1R,5S,6R)-6-{[(1,1-dioxo-1λ^6-thian-4-yl)(methyl)amino]methyl}-3-azabicyclo[3.1.0]hexane-3-carboxylate
• Synonyms: propyl (1R*,5S*,6r)-6-{[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)(methyl)amino]methyl}-3-azabicyclo[3.1.0]hexane-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.006251
• LogD (pH = 7.4): -1.2321618
• Log P: -0.37978205
• Molar Refractivity: 89.1936 cm^3
• Polarizability: 35.663715 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.02
• LOG S: -2.03
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 6