(1R,5S,6R)-3-({5-[(N-methylmethanesulfonamido)methyl]furan-2-yl}methyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

• ChemBase ID: 401640
• Molecular Formular: C14H20N2O5S
• Molecular Mass: 328.384
• Monoisotopic Mass: 328.10929275
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)O)CN(C2)Cc1oc(CN(S(=O)(=O)C)C)cc1
• Canonical SMILES: OC(=O)[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1ccc(o1)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C14H20N2O5S/c1-15(22(2,19)20)5-9-3-4-10(21-9)6-16-7-11-12(8-16)13(11)14(17)18/h3-4,11-13H,5-8H2,1-2H3,(H,17,18)/t11-,12+,13+
• InChIKey: XOVLUNWREWPCSY-ITGUQSILSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6R)-3-({5-[(N-methylmethanesulfonamido)methyl]furan-2-yl}methyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• IUPAC Traditional name: (1R,5S,6R)-3-({5-[(N-methylmethanesulfonamido)methyl]furan-2-yl}methyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• Synonyms: (1R*,5S*,6r)-3-[(5-{[methyl(methylsulfonyl)amino]methyl}-2-furyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -3.7243607
• LogD (pH = 7.4): -3.737689
• Log P: -3.7207966
• Molar Refractivity: 79.6049 cm^3
• Polarizability: 31.627064 Å^3
• Polar Surface Area: 91.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.7267666
• H Acceptors: 5
• H Donor: 1

供应商提供(Chembridge)

• Log P: -0.42
• LOG S: -4.62
• Polar Surface Area: 91.06 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1