(8S)-6-[3-(dibutylamino)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: 191082
• Molecular Formular: C27H40N4O2
• Molecular Mass: 452.6321
• Monoisotopic Mass: 452.31512654
• SMILES: c12c(C[C@@H]3N(C1(C)C)C(=O)CN(C3=O)CCCN(CCCC)CCCC)c1c([nH]2)cccc1
• Canonical SMILES: CCCCN(CCCC)CCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2(C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C27H40N4O2/c1-5-7-14-29(15-8-6-2)16-11-17-30-19-24(32)31-23(26(30)33)18-21-20-12-9-10-13-22(20)28-25(21)27(31,3)4/h9-10,12-13,23,28H,5-8,11,14-19H2,1-4H3/t23-/m0/s1
• InChIKey: JVIMPGGISOZUKM-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[3-(dibutylamino)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-(dibutylamino)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: 164246992
• PubChem CID: 1761950

CALCULATED PROPERTIES

• Acid pKa: 15.214895
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.17298871
• LogD (pH = 7.4): 0.81117636
• Log P: 3.6554208
• Molar Refractivity: 133.7206 cm^3
• Polarizability: 53.021343 Å^3
• Polar Surface Area: 59.65 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds