(5S,7S)-5-hydroxy-9-[2-(3-methoxyphenyl)-2-oxoethyl]-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-2,8-dione

• ChemBase ID: 218409
• Molecular Formular: C21H20N2O5
• Molecular Mass: 380.3939
• Monoisotopic Mass: 380.13722175
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)C[C@H](C2)O)CC(=O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)CN1C(=O)[C@@H]2C[C@@H](CN2C(=O)c2c1cccc2)O
• InChI: InChI=1S/C21H20N2O5/c1-28-15-6-4-5-13(9-15)19(25)12-23-17-8-3-2-7-16(17)20(26)22-11-14(24)10-18(22)21(23)27/h2-9,14,18,24H,10-12H2,1H3/t14-,18-/m0/s1
• InChIKey: WMIKYUGUGPYKDM-KSSFIOAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,7S)-5-hydroxy-9-[2-(3-methoxyphenyl)-2-oxoethyl]-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-2,8-dione
• IUPAC Traditional name: (5S,7S)-5-hydroxy-9-[2-(3-methoxyphenyl)-2-oxoethyl]-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-2,8-dione

Database IDs

• PubChem SID: 164274319
• PubChem CID: 16408377

CALCULATED PROPERTIES

• Acid pKa: 13.729559
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6189508
• LogD (pH = 7.4): 0.6189507
• Log P: 0.61895096
• Molar Refractivity: 101.3187 cm^3
• Polarizability: 38.61676 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds