(1S,2Z,5R)-6,6-dimethyl-2-{1-[(prop-2-en-1-yl)amino]ethylidene}bicyclo[3.1.0]hexan-3-one

• ChemBase ID: 208430
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(\NCC=C)/C)(C)C
• Canonical SMILES: C=CCN/C(=C/1\C(=O)C[C@@H]2[C@H]1C2(C)C)/C
• InChI: InChI=1S/C13H19NO/c1-5-6-14-8(2)11-10(15)7-9-12(11)13(9,3)4/h5,9,12,14H,1,6-7H2,2-4H3/b11-8+/t9-,12-/m1/s1
• InChIKey: KCPGFMKOFUYKNY-GSDVPQDYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264340
• PubChem CID: 16402245

CALCULATED PROPERTIES

• Acid pKa: 19.578194
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7173768
• LogD (pH = 7.4): 1.7558067
• Log P: 1.7563193
• Molar Refractivity: 63.1336 cm^3
• Polarizability: 23.946402 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