(2S,4R)-7-[(1R,6R)-6-benzylcyclohex-3-ene-1-carbonyl]-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene

• ChemBase ID: 190552
• Molecular Formular: C24H28N2O
• Molecular Mass: 360.49192
• Monoisotopic Mass: 360.22016353
• SMILES: n1(c2c([C@@H]3C([C@@H]3C2)(C)C)c(n1)C)C(=O)[C@H]1[C@@H](Cc2ccccc2)CC=CC1
• Canonical SMILES: Cc1nn(c2c1[C@H]1[C@@H](C2)C1(C)C)C(=O)[C@@H]1CC=CC[C@@H]1Cc1ccccc1
• InChI: InChI=1S/C24H28N2O/c1-15-21-20(14-19-22(21)24(19,2)3)26(25-15)23(27)18-12-8-7-11-17(18)13-16-9-5-4-6-10-16/h4-10,17-19,22H,11-14H2,1-3H3/t17-,18-,19-,22-/m1/s1
• InChIKey: CYAVNKZTKKKMGN-JPAWQOSXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-7-[(1R,6R)-6-benzylcyclohex-3-ene-1-carbonyl]-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]nona-1(6),8-diene
• IUPAC Traditional name: (2S,4R)-7-[(1R,6R)-6-benzylcyclohex-3-ene-1-carbonyl]-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]nona-1(6),8-diene

Database IDs

• PubChem SID: 164246462
• PubChem CID: 11874168

CALCULATED PROPERTIES

• Acid pKa: 19.700144
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.370168
• LogD (pH = 7.4): 4.3701706
• Log P: 4.3701706
• Molar Refractivity: 109.801 cm^3
• Polarizability: 41.759907 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers & Rotamers
• Classification: Derivatives & analogs of Natural Compounds