(1R,5S,6S)-N-(adamantan-1-yl)-3-(furan-3-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase ID: 742975
• Molecular Formular: C21H28N2O2
• Molecular Mass: 340.45922
• Monoisotopic Mass: 340.21507815
• SMILES: [C@H]1([C@@H]2[C@H]1CN(C2)Cc1cocc1)C(=O)NC12CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CN(C2)Cc1cocc1)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H28N2O2/c24-20(22-21-6-14-3-15(7-21)5-16(4-14)8-21)19-17-10-23(11-18(17)19)9-13-1-2-25-12-13/h1-2,12,14-19H,3-11H2,(H,22,24)/t14?,15?,16?,17-,18+,19+,21?
• InChIKey: AQPJPKXRZMKLHG-UUXOXCDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6S)-N-(adamantan-1-yl)-3-(furan-3-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC Traditional name: (1R,5S,6S)-N-(adamantan-1-yl)-3-(furan-3-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
• Synonyms: (1R*,5S*,6r)-N-1-adamantyl-3-(3-furylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.230388
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7621887
• LogD (pH = 7.4): 1.0047069
• Log P: 2.013221
• Molar Refractivity: 95.7707 cm^3
• Polarizability: 37.58685 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.31
• LOG S: -3.65
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 4