(1S,2Z,5R)-2-{1-[(3-methoxypropyl)amino]ethylidene}-6,6-dimethylbicyclo[3.1.0]hexan-3-one

• ChemBase ID: 194100
• Molecular Formular: C14H23NO2
• Molecular Mass: 237.33792
• Monoisotopic Mass: 237.17287898
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(\NCCCOC)/C)(C)C
• Canonical SMILES: COCCCN/C(=C/1\C(=O)C[C@@H]2[C@H]1C2(C)C)/C
• InChI: InChI=1S/C14H23NO2/c1-9(15-6-5-7-17-4)12-11(16)8-10-13(12)14(10,2)3/h10,13,15H,5-8H2,1-4H3/b12-9+/t10-,13-/m1/s1
• InChIKey: IVXKYSXXGFVGGR-FKRDJJHYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250010
• PubChem CID: 16398241

CALCULATED PROPERTIES

• Acid pKa: 19.546152
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8730165
• LogD (pH = 7.4): 1.0355327
• Log P: 1.0380538
• Molar Refractivity: 69.8798 cm^3
• Polarizability: 26.715235 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds