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

• ChemBase ID: 200455
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: c12c(C[C@@H]3N(C(=O)CN(C3=O)CCCOCCCC)C2C)c2c([nH]1)cccc2
• Canonical SMILES: CCCCOCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2C)[nH]c2c1cccc2
• InChI: InChI=1S/C22H29N3O3/c1-3-4-11-28-12-7-10-24-14-20(26)25-15(2)21-17(13-19(25)22(24)27)16-8-5-6-9-18(16)23-21/h5-6,8-9,15,19,23H,3-4,7,10-14H2,1-2H3/t15?,19-/m0/s1
• InChIKey: CYRGZSURHJNQJD-FUBQLUNQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(3-butoxypropyl)-2-methyl-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-butoxypropyl)-2-methyl-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: 164256365
• PubChem CID: 16399640

CALCULATED PROPERTIES

• Acid pKa: 15.286994
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.985325
• LogD (pH = 7.4): 1.985325
• Log P: 1.985325
• Molar Refractivity: 108.2332 cm^3
• Polarizability: 42.95655 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds