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

• ChemBase ID: 192946
• Molecular Formular: C18H27NO
• Molecular Mass: 273.41308
• Monoisotopic Mass: 273.20926449
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(\NCCC1=CCCCC1)/C)(C)C
• Canonical SMILES: C/C(=C\1/C(=O)C[C@@H]2[C@H]1C2(C)C)/NCCC1=CCCCC1
• InChI: InChI=1S/C18H27NO/c1-12(19-10-9-13-7-5-4-6-8-13)16-15(20)11-14-17(16)18(14,2)3/h7,14,17,19H,4-6,8-11H2,1-3H3/b16-12+/t14-,17-/m1/s1
• InChIKey: SKTIPNHCNOKTSS-QYPACOJMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248856
• PubChem CID: 16397961

CALCULATED PROPERTIES

• Acid pKa: 19.539787
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.891917
• LogD (pH = 7.4): 3.0970316
• Log P: 3.1003883
• Molar Refractivity: 85.2439 cm^3
• Polarizability: 32.43561 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds