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

• ChemBase ID: 201546
• Molecular Formular: C27H32N4O2
• Molecular Mass: 444.56858
• Monoisotopic Mass: 444.25252628
• SMILES: N12[C@H](C(=O)N(CC1=O)CCCN(CC)CC)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• Canonical SMILES: CCN(CCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2)CC
• InChI: InChI=1S/C27H32N4O2/c1-3-29(4-2)15-10-16-30-18-24(32)31-23(27(30)33)17-21-20-13-8-9-14-22(20)28-25(21)26(31)19-11-6-5-7-12-19/h5-9,11-14,23,26,28H,3-4,10,15-18H2,1-2H3/t23-,26?/m0/s1
• InChIKey: ZCMGVGMZTFOTAP-ZZHFZYNASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[3-(diethylamino)propyl]-2-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-[3-(diethylamino)propyl]-2-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

Database IDs

• PubChem SID: 164257456
• PubChem CID: 16399876

CALCULATED PROPERTIES

• Acid pKa: 15.169948
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6340388
• LogD (pH = 7.4): 0.4046346
• Log P: 2.808327
• Molar Refractivity: 130.6964 cm^3
• Polarizability: 51.567516 Å^3
• Polar Surface Area: 59.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds