(1R,5S,6R)-3-(1,3-dihydroxypropan-2-yl)-N-(9H-fluoren-9-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase ID: 728453
• Molecular Formular: C22H24N2O3
• Molecular Mass: 364.43756
• Monoisotopic Mass: 364.17869264
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)NC1c3c(c4c1cccc4)cccc3)CN(C2)C(CO)CO
• Canonical SMILES: OCC(N1C[C@@H]2[C@H](C1)[C@H]2C(=O)NC1c2ccccc2c2c1cccc2)CO
• InChI: InChI=1S/C22H24N2O3/c25-11-13(12-26)24-9-18-19(10-24)20(18)22(27)23-21-16-7-3-1-5-14(16)15-6-2-4-8-17(15)21/h1-8,13,18-21,25-26H,9-12H2,(H,23,27)/t18-,19+,20+
• InChIKey: DRBKONQLUPBMAW-PMOLBWCYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6R)-3-(1,3-dihydroxypropan-2-yl)-N-(9H-fluoren-9-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC Traditional name: (1R,5S,6R)-3-(1,3-dihydroxypropan-2-yl)-N-(9H-fluoren-9-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
• Synonyms: (1R*,5S*,6r)-N-9H-fluoren-9-yl-3-[2-hydroxy-1-(hydroxymethyl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.333583
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.0894415
• LogD (pH = 7.4): -0.37735656
• Log P: 0.9193519
• Molar Refractivity: 103.2563 cm^3
• Polarizability: 41.475048 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.66
• LOG S: -6.09
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 5