(3S,4S)-1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase ID: 473553
• Molecular Formular: C21H24N2O2
• Molecular Mass: 336.42746
• Monoisotopic Mass: 336.18377802
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)C(=O)N1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C21H24N2O2/c24-19-12-23(21(25)20-17-10-22-11-18(17)20)8-7-16(19)15-6-5-13-3-1-2-4-14(13)9-15/h1-6,9,16-20,22,24H,7-8,10-12H2/t16-,17-,18+,19+,20+/m0/s1
• InChIKey: DFHFSGMKUJHMLA-CENDIDJXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-4-(naphthalen-2-yl)piperidin-3-ol
• Synonyms: (3S*,4S*)-1-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylcarbonyl]-4-(2-naphthyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.462223
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0779588
• LogD (pH = 7.4): -1.9100102
• Log P: 1.1614401
• Molar Refractivity: 97.1502 cm^3
• Polarizability: 39.27758 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.25
• LOG S: -3.58
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2