(15S)-10,10-dimethyl-13-(2-phenylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

• ChemBase ID: 198622
• Molecular Formular: C23H23N3O2
• Molecular Mass: 373.44762
• Monoisotopic Mass: 373.17902699
• SMILES: N12C(=O)N(C(=O)[C@@H]2Cc2c(C1(C)C)[nH]c1c2cccc1)CCc1ccccc1
• Canonical SMILES: O=C1N(CCc2ccccc2)C(=O)N2[C@H]1Cc1c3ccccc3[nH]c1C2(C)C
• InChI: InChI=1S/C23H23N3O2/c1-23(2)20-17(16-10-6-7-11-18(16)24-20)14-19-21(27)25(22(28)26(19)23)13-12-15-8-4-3-5-9-15/h3-11,19,24H,12-14H2,1-2H3/t19-/m0/s1
• InChIKey: YWERZONPCWRCTM-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-10,10-dimethyl-13-(2-phenylethyl)-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione
• IUPAC Traditional name: (15S)-10,10-dimethyl-13-(2-phenylethyl)-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione

Database IDs

• PubChem SID: 164254532
• PubChem CID: 1752984

CALCULATED PROPERTIES

• Acid pKa: 14.686486
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7024987
• LogD (pH = 7.4): 3.7024987
• Log P: 3.7024987
• Molar Refractivity: 107.8956 cm^3
• Polarizability: 42.667427 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds