(8S)-6-[3-(dimethylamino)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: 191220
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c12c(C[C@@H]3N(C1(C)C)C(=O)CN(C3=O)CCCN(C)C)c1c([nH]2)cccc1
• Canonical SMILES: CN(CCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2(C)C)[nH]c2c1cccc2)C
• InChI: InChI=1S/C21H28N4O2/c1-21(2)19-15(14-8-5-6-9-16(14)22-19)12-17-20(27)24(11-7-10-23(3)4)13-18(26)25(17)21/h5-6,8-9,17,22H,7,10-13H2,1-4H3/t17-/m0/s1
• InChIKey: ZVKUNIULNHUQAG-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[3-(dimethylamino)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-(dimethylamino)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: 164247130
• PubChem CID: 1769531

CALCULATED PROPERTIES

• Acid pKa: 15.21489
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3160965
• LogD (pH = 7.4): -0.88464856
• Log P: 1.0076226
• Molar Refractivity: 105.9734 cm^3
• Polarizability: 41.954826 Å^3
• Polar Surface Area: 59.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds