N-{[(1R,5S,6R)-3-(furan-2-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}-N-(3-phenylprop-2-yn-1-yl)cyclopropanamine

• ChemBase ID: 500588
• Molecular Formular: C23H24N2O2
• Molecular Mass: 360.44886
• Monoisotopic Mass: 360.18377802
• SMILES: [C@@H]12[C@@H]([C@H]1CN(C1CC1)CC#Cc1ccccc1)CN(C(=O)c1occc1)C2
• Canonical SMILES: O=C(c1ccco1)N1C[C@@H]2[C@H](C1)[C@H]2CN(C1CC1)CC#Cc1ccccc1
• InChI: InChI=1S/C23H24N2O2/c26-23(22-9-5-13-27-22)25-15-20-19(21(20)16-25)14-24(18-10-11-18)12-4-8-17-6-2-1-3-7-17/h1-3,5-7,9,13,18-21H,10-12,14-16H2/t19-,20-,21+
• InChIKey: WJXFWJAIONSSKQ-MZADTFQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(1R,5S,6R)-3-(furan-2-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}-N-(3-phenylprop-2-yn-1-yl)cyclopropanamine
• IUPAC Traditional name: N-{[(1R,5S,6R)-3-(furan-2-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}-N-(3-phenylprop-2-yn-1-yl)cyclopropanamine
• Synonyms: N-{[(1R*,5S*,6r)-3-(2-furoyl)-3-azabicyclo[3.1.0]hex-6-yl]methyl}-N-(3-phenylprop-2-yn-1-yl)cyclopropanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.16972235
• LogD (pH = 7.4): 1.9428501
• Log P: 2.859856
• Molar Refractivity: 102.9845 cm^3
• Polarizability: 39.958206 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.72
• LOG S: -5.0
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 7