(1R,5S,6R)-3-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

• ChemBase ID: 611538
• Molecular Formular: C18H25NO3
• Molecular Mass: 303.396
• Monoisotopic Mass: 303.18344367
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)O)CN(C2)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: OC(=O)[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C18H25NO3/c1-18(2,22)8-7-12-3-5-13(6-4-12)9-19-10-14-15(11-19)16(14)17(20)21/h3-6,14-16,22H,7-11H2,1-2H3,(H,20,21)/t14-,15+,16+
• InChIKey: WJGHWUSJXHPJIQ-ZSHCYNCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6R)-3-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• IUPAC Traditional name: (1R,5S,6R)-3-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• Synonyms: (1R*,5S*,6r)-3-[4-(3-hydroxy-3-methylbutyl)benzyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9721909
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7120618
• LogD (pH = 7.4): -0.70533705
• Log P: -0.7033129
• Molar Refractivity: 86.1505 cm^3
• Polarizability: 33.54394 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.39
• LOG S: -4.67
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 6