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

• ChemBase ID: 192037
• Molecular Formular: C22H32N2O2
• Molecular Mass: 356.50168
• Monoisotopic Mass: 356.24637827
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(\NCCN/C(=C\1/[C@@H]2C([C@@H]2CC1=O)(C)C)/C)/C)(C)C
• Canonical SMILES: C/C(=C\1/C(=O)C[C@@H]2[C@H]1C2(C)C)/NCCN/C(=C/1\C(=O)C[C@@H]2[C@H]1C2(C)C)/C
• InChI: InChI=1S/C22H32N2O2/c1-11(17-15(25)9-13-19(17)21(13,3)4)23-7-8-24-12(2)18-16(26)10-14-20(18)22(14,5)6/h13-14,19-20,23-24H,7-10H2,1-6H3/b17-11+,18-12+/t13-,14-,19-,20-/m1/s1
• InChIKey: RDFNRVHPWNOKND-ZXNPFEPCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247947
• PubChem CID: 16397779

CALCULATED PROPERTIES

• Acid pKa: 19.263325
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8283077
• LogD (pH = 7.4): 1.8779432
• Log P: 1.8786141
• Molar Refractivity: 105.9728 cm^3
• Polarizability: 40.26666 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds