(1S,2S,9R,10R)-3-benzoyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene

• ChemBase ID: 216365
• Molecular Formular: C22H28N2O
• Molecular Mass: 336.47052
• Monoisotopic Mass: 336.22016353
• SMILES: N1([C@@H]2C(=C[C@@H]3[C@@H]4N(C[C@@H]2C3)CCCC4)CCC1)C(=O)c1ccccc1
• Canonical SMILES: O=C(N1CCCC2=C[C@H]3C[C@H]([C@H]12)CN1CCCC[C@H]31)c1ccccc1
• InChI: InChI=1S/C22H28N2O/c25-22(16-7-2-1-3-8-16)24-12-6-9-17-13-18-14-19(21(17)24)15-23-11-5-4-10-20(18)23/h1-3,7-8,13,18-21H,4-6,9-12,14-15H2/t18-,19-,20+,21+/m0/s1
• InChIKey: ONAFYSXUZBYFOI-UWHLTILDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,9R,10R)-3-benzoyl-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-ene
• IUPAC Traditional name: (1S,2S,9R,10R)-3-benzoyl-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-ene

Database IDs

• PubChem SID: 164272275
• PubChem CID: 16406731

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.2834621
• LogD (pH = 7.4): 0.9598934
• Log P: 3.1144936
• Molar Refractivity: 102.0375 cm^3
• Polarizability: 39.16817 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds