(1R,5S,6S)-6-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-3-azabicyclo[3.1.0]hexane

• ChemBase ID: 506972
• Molecular Formular: C16H24N4O
• Molecular Mass: 288.38796
• Monoisotopic Mass: 288.19501141
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)C(=O)N1CCC(c2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C16H24N4O/c1-2-19-8-5-18-15(19)11-3-6-20(7-4-11)16(21)14-12-9-17-10-13(12)14/h5,8,11-14,17H,2-4,6-7,9-10H2,1H3/t12-,13+,14+
• InChIKey: LRZCICJOXANPID-WDNDVIMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6S)-6-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-3-azabicyclo[3.1.0]hexane
• IUPAC Traditional name: (1R,5S,6S)-6-[4-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-3-azabicyclo[3.1.0]hexane
• Synonyms: (1R*,5S*,6r)-6-{[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-3-azabicyclo[3.1.0]hexane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.1694
• LogD (pH = 7.4): -3.3497467
• Log P: -0.24749498
• Molar Refractivity: 81.4669 cm^3
• Polarizability: 31.55187 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.11
• LOG S: -2.52
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 3