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

• ChemBase ID: 202971
• Molecular Formular: C26H29N3O2
• Molecular Mass: 415.52736
• Monoisotopic Mass: 415.22597718
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCC(C)C)c1c([nH]3)cccc1)c1c(C)cccc1
• Canonical SMILES: CC(CCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2C)[nH]c2c1cccc2)C
• InChI: InChI=1S/C26H29N3O2/c1-16(2)12-13-28-15-23(30)29-22(26(28)31)14-20-19-10-6-7-11-21(19)27-24(20)25(29)18-9-5-4-8-17(18)3/h4-11,16,22,25,27H,12-15H2,1-3H3/t22-,25?/m0/s1
• InChIKey: HKINYRADOSXAKS-XADRRFQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(3-methylbutyl)-2-(2-methylphenyl)-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-(3-methylbutyl)-2-(2-methylphenyl)-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: 164258881
• PubChem CID: 16400461

CALCULATED PROPERTIES

• Acid pKa: 15.1697235
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.140446
• LogD (pH = 7.4): 4.140446
• Log P: 4.140446
• Molar Refractivity: 121.7781 cm^3
• Polarizability: 48.12021 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds