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

• ChemBase ID: 194743
• Molecular Formular: C23H34N2O2
• Molecular Mass: 370.52826
• Monoisotopic Mass: 370.26202834
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(\NCCCN/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)/NCCCN/C(=C/1\C(=O)C[C@@H]2[C@H]1C2(C)C)/C
• InChI: InChI=1S/C23H34N2O2/c1-12(18-16(26)10-14-20(18)22(14,3)4)24-8-7-9-25-13(2)19-17(27)11-15-21(19)23(15,5)6/h14-15,20-21,24-25H,7-11H2,1-6H3/b18-12+,19-13+/t14-,15-,20-,21-/m1/s1
• InChIKey: FBLKFIJYOFNCEN-ASSXGEMVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250653
• PubChem CID: 16398388

CALCULATED PROPERTIES

• Acid pKa: 19.23848
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6365849
• LogD (pH = 7.4): 1.9331491
• Log P: 1.9385737
• Molar Refractivity: 110.8382 cm^3
• Polarizability: 42.108932 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds