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

• ChemBase ID: 187162
• Molecular Formular: C14H22ClN3O2
• Molecular Mass: 299.79638
• Monoisotopic Mass: 299.14005464
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CC(O)CN)cccc1=O.Cl
• Canonical SMILES: NCC(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)O.Cl
• InChI: InChI=1S/C14H21N3O2.ClH/c15-5-12(18)9-16-6-10-4-11(8-16)13-2-1-3-14(19)17(13)7-10;/h1-3,10-12,18H,4-9,15H2;1H
• InChIKey: PQMVBLOMZGZONK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243072
• PubChem CID: 52993507

CALCULATED PROPERTIES

• Acid pKa: 14.533226
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -6.527551
• LogD (pH = 7.4): -3.9647202
• Log P: -1.3241245
• Molar Refractivity: 76.1353 cm^3
• Polarizability: 28.729805 Å^3
• Polar Surface Area: 69.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds