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

• ChemBase ID: 191148
• Molecular Formular: C23H32N4O2
• Molecular Mass: 396.52578
• Monoisotopic Mass: 396.25252628
• SMILES: c12c(C[C@@H]3N(C1(C)C)C(=O)CN(C3=O)CCCN(CC)CC)c1c([nH]2)cccc1
• Canonical SMILES: CCN(CCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2(C)C)[nH]c2c1cccc2)CC
• InChI: InChI=1S/C23H32N4O2/c1-5-25(6-2)12-9-13-26-15-20(28)27-19(22(26)29)14-17-16-10-7-8-11-18(16)24-21(17)23(27,3)4/h7-8,10-11,19,24H,5-6,9,12-15H2,1-4H3/t19-/m0/s1
• InChIKey: DYHWWMWUDDFWMO-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[3-(diethylamino)propyl]-2,2-dimethyl-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]-2,2-dimethyl-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: 164247058
• PubChem CID: 1761997

CALCULATED PROPERTIES

• Acid pKa: 15.2148905
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7211273
• LogD (pH = 7.4): -0.6824539
• Log P: 1.7212385
• Molar Refractivity: 115.4706 cm^3
• Polarizability: 45.642883 Å^3
• Polar Surface Area: 59.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds