(8S)-6-butyl-2-[4-(propan-2-yl)phenyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 198007
• Molecular Formular: C27H31N3O2
• Molecular Mass: 429.55394
• Monoisotopic Mass: 429.24162725
• SMILES: N12[C@H](C(=O)N(CC2=O)CCCC)Cc2c(C1c1ccc(cc1)C(C)C)[nH]c1c2cccc1
• Canonical SMILES: CCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C27H31N3O2/c1-4-5-14-29-16-24(31)30-23(27(29)32)15-21-20-8-6-7-9-22(20)28-25(21)26(30)19-12-10-18(11-13-19)17(2)3/h6-13,17,23,26,28H,4-5,14-16H2,1-3H3/t23-,26?/m0/s1
• InChIKey: LAFBUGNZZLMBFB-ZZHFZYNASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-butyl-2-[4-(propan-2-yl)phenyl]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8S)-6-butyl-2-(4-isopropylphenyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164253917
• PubChem CID: 16399084

CALCULATED PROPERTIES

• LogD (pH = 5.5): 4.585015
• LogD (pH = 7.4): 4.585015
• Log P: 4.585015
• Molar Refractivity: 126.3791 cm^3
• Polarizability: 49.963478 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.169946
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds