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

• ChemBase ID: 753034
• Molecular Formular: C18H28N4O
• Molecular Mass: 316.44112
• Monoisotopic Mass: 316.22631154
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)C(=O)N1CCC(c2n(ccn2)CCCC)CC1
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C18H28N4O/c1-2-3-7-21-10-6-20-17(21)13-4-8-22(9-5-13)18(23)16-14-11-19-12-15(14)16/h6,10,13-16,19H,2-5,7-9,11-12H2,1H3/t14-,15+,16+
• InChIKey: VABWNIGLYKLPLW-ZSHCYNCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.201236
• LogD (pH = 7.4): -2.382514
• Log P: 0.7195961
• Molar Refractivity: 90.5919 cm^3
• Polarizability: 35.232193 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: 0.96
• LOG S: -2.33
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5