(1S,9R)-11-(2-{[1-(4-ethoxyphenyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}propanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 214101
• Molecular Formular: C23H26N6O3S
• Molecular Mass: 466.55594
• Monoisotopic Mass: 466.17870972
• SMILES: c1(n(nnn1)c1ccc(cc1)OCC)SC(C(=O)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2)C
• Canonical SMILES: CCOc1ccc(cc1)n1nnnc1SC(C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C
• InChI: InChI=1S/C23H26N6O3S/c1-3-32-19-9-7-18(8-10-19)29-23(24-25-26-29)33-15(2)22(31)27-12-16-11-17(14-27)20-5-4-6-21(30)28(20)13-16/h4-10,15-17H,3,11-14H2,1-2H3
• InChIKey: UOMKLZQLHJLXKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-(2-{[1-(4-ethoxyphenyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}propanoyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-(2-{[1-(4-ethoxyphenyl)-1,2,3,4-tetrazol-5-yl]sulfanyl}propanoyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164270011
• PubChem CID: 16405276

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.811122
• LogD (pH = 7.4): 1.8111221
• Log P: 1.8111221
• Molar Refractivity: 131.0135 cm^3
• Polarizability: 48.646736 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds