(1S,9S)-11-[3-(benzyloxy)-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 183282
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CC(O)COCc2ccccc2)cccc1=O
• Canonical SMILES: OC(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)COCc1ccccc1
• InChI: InChI=1S/C21H26N2O3/c24-19(15-26-14-16-5-2-1-3-6-16)13-22-10-17-9-18(12-22)20-7-4-8-21(25)23(20)11-17/h1-8,17-19,24H,9-15H2/t17?,18-,19?/m0/s1
• InChIKey: RNQFBQHVXRAHLH-XBMUEBEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-11-[3-(benzyloxy)-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9S)-11-[3-(benzyloxy)-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164239192
• PubChem CID: 16395659

CALCULATED PROPERTIES

• Acid pKa: 14.097345
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8704547
• LogD (pH = 7.4): -0.1632129
• Log P: 1.150357
• Molar Refractivity: 103.8416 cm^3
• Polarizability: 39.324406 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds