(1R,5S,6R)-3-[(4-acetamidophenyl)methyl]-N-(pyridin-3-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase ID: 589275
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)NCc1cnccc1)CN(C2)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1C[C@@H]2[C@H](C1)[C@H]2C(=O)NCc1cccnc1
• InChI: InChI=1S/C21H24N4O2/c1-14(26)24-17-6-4-15(5-7-17)11-25-12-18-19(13-25)20(18)21(27)23-10-16-3-2-8-22-9-16/h2-9,18-20H,10-13H2,1H3,(H,23,27)(H,24,26)/t18-,19+,20+
• InChIKey: IMFNFPQDZOGMRQ-PMOLBWCYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6R)-3-[(4-acetamidophenyl)methyl]-N-(pyridin-3-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC Traditional name: (1R,5S,6R)-3-[(4-acetamidophenyl)methyl]-N-(pyridin-3-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
• Synonyms: (1R*,5S*,6r)-3-[4-(acetylamino)benzyl]-N-(pyridin-3-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.300844
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6069114
• LogD (pH = 7.4): -0.84604055
• Log P: 0.52608013
• Molar Refractivity: 104.9592 cm^3
• Polarizability: 39.90554 Å^3
• Polar Surface Area: 74.33 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: -0.57
• LOG S: -1.38
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6