(1S,2Z,5R)-2-(1-{[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino}ethylidene)-6,6-dimethylbicyclo[3.1.0]hexan-3-one

• ChemBase ID: 194081
• Molecular Formular: C19H24N2O5
• Molecular Mass: 360.40426
• Monoisotopic Mass: 360.16852188
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(\NC(C(c1ccc([N+](=O)[O-])cc1)O)CO)/C)(C)C
• Canonical SMILES: OCC(C(c1ccc(cc1)[N+](=O)[O-])O)N/C(=C/1\C(=O)C[C@@H]2[C@H]1C2(C)C)/C
• InChI: InChI=1S/C19H24N2O5/c1-10(16-15(23)8-13-17(16)19(13,2)3)20-14(9-22)18(24)11-4-6-12(7-5-11)21(25)26/h4-7,13-14,17-18,20,22,24H,8-9H2,1-3H3/b16-10+/t13-,14?,17-,18?/m1/s1
• InChIKey: WXEVZMZTHQDYCI-ZIWIFIJCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2Z,5R)-2-(1-{[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino}ethylidene)-6,6-dimethylbicyclo[3.1.0]hexan-3-one
• IUPAC Traditional name: (1S,2Z,5R)-2-(1-{[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino}ethylidene)-6,6-dimethylbicyclo[3.1.0]hexan-3-one

Database IDs

• PubChem SID: 164249991
• PubChem CID: 16398234

CALCULATED PROPERTIES

• Acid pKa: 13.607096
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.4215807
• LogD (pH = 7.4): 1.4287642
• Log P: 1.4288568
• Molar Refractivity: 97.8332 cm^3
• Polarizability: 36.914825 Å^3
• Polar Surface Area: 115.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds