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

• ChemBase ID: 791347
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)C(=O)N1CCC(c2[nH]nc(c2)Cc2ccccc2)CC1
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CNC2)N1CCC(CC1)c1[nH]nc(c1)Cc1ccccc1
• InChI: InChI=1S/C21H26N4O/c26-21(20-17-12-22-13-18(17)20)25-8-6-15(7-9-25)19-11-16(23-24-19)10-14-4-2-1-3-5-14/h1-5,11,15,17-18,20,22H,6-10,12-13H2,(H,23,24)/t17-,18+,20+
• InChIKey: XSTLBZWIFZFJRP-RUYXUALKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 1.85
• LOG S: -3.33
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3

JChem

• LogD (pH = 5.5): -1.9590241
• LogD (pH = 7.4): -1.7906016
• Log P: 1.2808547
• Molar Refractivity: 102.3708 cm^3
• Polarizability: 39.295574 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.582446
• H Acceptors: 3
• H Donor: 2