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

• ChemBase ID: 200403
• Molecular Formular: C28H27N3O2
• Molecular Mass: 437.53288
• Monoisotopic Mass: 437.21032712
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CC(C)C)c1c([nH]3)cccc1)c1c2c(ccc1)cccc2
• Canonical SMILES: CC(CN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc3c2cccc3)[nH]c2c1cccc2)C
• InChI: InChI=1S/C28H27N3O2/c1-17(2)15-30-16-25(32)31-24(28(30)33)14-22-20-11-5-6-13-23(20)29-26(22)27(31)21-12-7-9-18-8-3-4-10-19(18)21/h3-13,17,24,27,29H,14-16H2,1-2H3/t24-,27?/m0/s1
• InChIKey: XIEBXVRFXOBWTA-BXXZMZEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(2-methylpropyl)-2-(naphthalen-1-yl)-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-(2-methylpropyl)-2-(naphthalen-1-yl)-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: 164256313
• PubChem CID: 16399632

CALCULATED PROPERTIES

• Acid pKa: 15.169453
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.249887
• LogD (pH = 7.4): 4.249887
• Log P: 4.249887
• Molar Refractivity: 128.5091 cm^3
• Polarizability: 52.071964 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