(1R,5S,6R)-3-cyclopentyl-N-[2-(1H-imidazol-1-yl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase ID: 593683
• Molecular Formular: C16H24N4O
• Molecular Mass: 288.38796
• Monoisotopic Mass: 288.19501141
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)NCCn1cncc1)CN(C2)C1CCCC1
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CN(C2)C1CCCC1)NCCn1cncc1
• InChI: InChI=1S/C16H24N4O/c21-16(18-6-8-19-7-5-17-11-19)15-13-9-20(10-14(13)15)12-3-1-2-4-12/h5,7,11-15H,1-4,6,8-10H2,(H,18,21)/t13-,14+,15+
• InChIKey: SNSKCFROFILFAI-FICVDOATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6R)-3-cyclopentyl-N-[2-(1H-imidazol-1-yl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC Traditional name: (1R,5S,6R)-3-cyclopentyl-N-[2-(imidazol-1-yl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• Synonyms: (1R*,5S*,6r)-3-cyclopentyl-N-[2-(1H-imidazol-1-yl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.677019
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.7088532
• LogD (pH = 7.4): -2.9448915
• Log P: 0.31872475
• Molar Refractivity: 81.3816 cm^3
• Polarizability: 31.63263 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.21
• LOG S: -2.79
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5