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

• ChemBase ID: 207856
• Molecular Formular: C14H23NO
• Molecular Mass: 221.33852
• Monoisotopic Mass: 221.17796436
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(\NC(CC)C)/C)(C)C
• Canonical SMILES: CCC(N/C(=C/1\C(=O)C[C@@H]2[C@H]1C2(C)C)/C)C
• InChI: InChI=1S/C14H23NO/c1-6-8(2)15-9(3)12-11(16)7-10-13(12)14(10,4)5/h8,10,13,15H,6-7H2,1-5H3/b12-9+/t8?,10-,13-/m1/s1
• InChIKey: BTZAUNXBRRRYSC-VYEVSVFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2Z,5R)-2-{1-[(butan-2-yl)amino]ethylidene}-6,6-dimethylbicyclo[3.1.0]hexan-3-one
• IUPAC Traditional name: (1S,2Z,5R)-6,6-dimethyl-2-[1-(sec-butylamino)ethylidene]bicyclo[3.1.0]hexan-3-one

Database IDs

• PubChem SID: 164263766
• PubChem CID: 16401953

CALCULATED PROPERTIES

• Acid pKa: 19.532522
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0685148
• LogD (pH = 7.4): 2.3166838
• Log P: 2.3209748
• Molar Refractivity: 67.6623 cm^3
• Polarizability: 26.029081 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds