(1R,5S,6R)-3-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

• ChemBase ID: 665660
• Molecular Formular: C15H17NO5
• Molecular Mass: 291.29918
• Monoisotopic Mass: 291.11067265
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)O)CN(C2)Cc1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(CN2C[C@@H]3[C@H](C2)[C@H]3C(=O)O)cc2c1OCO2
• InChI: InChI=1S/C15H17NO5/c1-19-11-2-8(3-12-14(11)21-7-20-12)4-16-5-9-10(6-16)13(9)15(17)18/h2-3,9-10,13H,4-7H2,1H3,(H,17,18)/t9-,10+,13+
• InChIKey: NAWZOUGNDAHYCI-IWIIMEHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6R)-3-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• IUPAC Traditional name: (1R,5S,6R)-3-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• Synonyms: (1R*,5S*,6r)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0634327
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9001764
• LogD (pH = 7.4): -1.9433955
• Log P: -1.9005921
• Molar Refractivity: 73.1517 cm^3
• Polarizability: 28.84882 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.06
• LOG S: -4.3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 4