(1S,2Z,5R)-6,6-dimethyl-2-(1-{[3-(morpholin-4-yl)propyl]amino}ethylidene)bicyclo[3.1.0]hexan-3-one

• ChemBase ID: 198592
• Molecular Formular: C17H28N2O2
• Molecular Mass: 292.41642
• Monoisotopic Mass: 292.21507815
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(\NCCCN1CCOCC1)/C)(C)C
• Canonical SMILES: C/C(=C\1/C(=O)C[C@@H]2[C@H]1C2(C)C)/NCCCN1CCOCC1
• InChI: InChI=1S/C17H28N2O2/c1-12(15-14(20)11-13-16(15)17(13,2)3)18-5-4-6-19-7-9-21-10-8-19/h13,16,18H,4-11H2,1-3H3/b15-12+/t13-,16-/m1/s1
• InChIKey: SEPHTEPBLLALDK-FZYIGOSPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2Z,5R)-6,6-dimethyl-2-(1-{[3-(morpholin-4-yl)propyl]amino}ethylidene)bicyclo[3.1.0]hexan-3-one
• IUPAC Traditional name: (1S,2Z,5R)-6,6-dimethyl-2-(1-{[3-(morpholin-4-yl)propyl]amino}ethylidene)bicyclo[3.1.0]hexan-3-one

Database IDs

• PubChem SID: 164254502
• PubChem CID: 16399205

CALCULATED PROPERTIES

• Acid pKa: 19.539501
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5520759
• LogD (pH = 7.4): 0.7609923
• Log P: 0.88517326
• Molar Refractivity: 85.9299 cm^3
• Polarizability: 33.038517 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds