(8S)-6-[3-(dibutylamino)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: 198084
• Molecular Formular: C31H40N4O2
• Molecular Mass: 500.6749
• Monoisotopic Mass: 500.31512654
• SMILES: N12[C@H](C(=O)N(CC1=O)CCCN(CCCC)CCCC)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• Canonical SMILES: CCCCN(CCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2)CCCC
• InChI: InChI=1S/C31H40N4O2/c1-3-5-17-33(18-6-4-2)19-12-20-34-22-28(36)35-27(31(34)37)21-25-24-15-10-11-16-26(24)32-29(25)30(35)23-13-8-7-9-14-23/h7-11,13-16,27,30,32H,3-6,12,17-22H2,1-2H3/t27-,30?/m0/s1
• InChIKey: DCXUYMDRJXRAMH-CEBUJLNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[3-(dibutylamino)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-(dibutylamino)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: 164253994
• PubChem CID: 16399095

CALCULATED PROPERTIES

• Acid pKa: 15.169952
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2600772
• LogD (pH = 7.4): 1.8982649
• Log P: 4.7425094
• Molar Refractivity: 148.9464 cm^3
• Polarizability: 58.94932 Å^3
• Polar Surface Area: 59.65 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds