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

• ChemBase ID: 525721
• Molecular Formular: C18H23NO3
• Molecular Mass: 301.38012
• Monoisotopic Mass: 301.1677936
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)O)CN(C2)Cc1ccc(OC2CCCC2)cc1
• Canonical SMILES: OC(=O)[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1ccc(cc1)OC1CCCC1
• InChI: InChI=1S/C18H23NO3/c20-18(21)17-15-10-19(11-16(15)17)9-12-5-7-14(8-6-12)22-13-3-1-2-4-13/h5-8,13,15-17H,1-4,9-11H2,(H,20,21)/t15-,16+,17+
• InChIKey: MSBHCJIGYARPGY-FVQHAEBGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7490225
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.17333885
• LogD (pH = 7.4): -0.17576025
• Log P: -0.16926083
• Molar Refractivity: 83.798 cm^3
• Polarizability: 32.95047 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.44
• LOG S: -5.55
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5