(1S,9S)-11-{1-[(1S,2Z,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 186241
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: [C@@H]12/C(=C(/N3C[C@H]4c5n(c(=O)ccc5)C[C@@H](C3)C4)\C)/C(=O)C[C@H]2C1(C)C
• Canonical SMILES: O=C1C[C@@H]2[C@H](/C/1=C(/N1C[C@H]3C[C@@H](C1)c1n(C3)c(=O)ccc1)\C)C2(C)C
• InChI: InChI=1S/C21H26N2O2/c1-12(19-17(24)8-15-20(19)21(15,2)3)22-9-13-7-14(11-22)16-5-4-6-18(25)23(16)10-13/h4-6,13-15,20H,7-11H2,1-3H3/b19-12+/t13?,14?,15-,20-/m1/s1
• InChIKey: HHVSHINZGPPWNV-BTBIFERLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-11-{1-[(1S,2Z,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9S)-11-{1-[(1S,2Z,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164242151
• PubChem CID: 16396523

CALCULATED PROPERTIES

• Acid pKa: 19.449245
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.15639009
• LogD (pH = 7.4): 1.184809
• Log P: 1.3211423
• Molar Refractivity: 101.5005 cm^3
• Polarizability: 37.45502 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomer
• Classification: Derivatives & analogs of Natural Compounds