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

• ChemBase ID: 189660
• Molecular Formular: C20H22N2O
• Molecular Mass: 306.40148
• Monoisotopic Mass: 306.17321333
• SMILES: n1(c2c([C@@H]3C([C@@H]3C2)(C)C)c(n1)C)C(=O)[C@H]1[C@H](C1)c1ccccc1
• Canonical SMILES: Cc1nn(c2c1[C@H]1[C@@H](C2)C1(C)C)C(=O)[C@@H]1C[C@@H]1c1ccccc1
• InChI: InChI=1S/C20H22N2O/c1-11-17-16(10-15-18(17)20(15,2)3)22(21-11)19(23)14-9-13(14)12-7-5-4-6-8-12/h4-8,13-15,18H,9-10H2,1-3H3/t13-,14-,15-,18-/m1/s1
• InChIKey: KJKVXVAFPCPJHR-ATNYBXOESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245570
• PubChem CID: 11874061

CALCULATED PROPERTIES

• Acid pKa: 19.394547
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9538152
• LogD (pH = 7.4): 2.9538174
• Log P: 2.9538174
• Molar Refractivity: 90.2804 cm^3
• Polarizability: 34.620842 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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