(8S)-6-(3-methoxypropyl)-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: 197847
• Molecular Formular: C24H25N3O3
• Molecular Mass: 403.4736
• Monoisotopic Mass: 403.18959168
• SMILES: N12[C@H](C(=O)N(CC1=O)CCCOC)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• Canonical SMILES: COCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C24H25N3O3/c1-30-13-7-12-26-15-21(28)27-20(24(26)29)14-18-17-10-5-6-11-19(17)25-22(18)23(27)16-8-3-2-4-9-16/h2-6,8-11,20,23,25H,7,12-15H2,1H3/t20-,23?/m0/s1
• InChIKey: ZBYPIFRLOOAHSU-AJZOCDQUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(3-methoxypropyl)-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-methoxypropyl)-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: 164253757
• PubChem CID: 16399049

CALCULATED PROPERTIES

• Acid pKa: 15.169946
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0290911
• LogD (pH = 7.4): 2.0290911
• Log P: 2.0290911
• Molar Refractivity: 114.2236 cm^3
• Polarizability: 45.184826 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds