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

• ChemBase ID: 118996
• Molecular Formular: C14H19ClN2O2
• Molecular Mass: 282.76586
• Monoisotopic Mass: 282.11350554
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CC(O)CCl)cccc1=O
• Canonical SMILES: ClCC(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)O
• InChI: InChI=1S/C14H19ClN2O2/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,4-9H2
• InChIKey: IZUQCDFAYZCLQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-11-(3-chloro-2-hydroxypropyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one; (1S,9R)-11-(3-chloro-2-hydroxypropyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9S)-11-(3-chloro-2-hydroxypropyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one; (1S,9R)-11-(3-chloro-2-hydroxypropyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• Synonyms: (1R,5S)-3-(3-chloro-2-hydroxypropyl)-3,4,5,6-tetrahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-8(2H)-one

Database IDs

• PubChem SID: 162107766
• PubChem CID: 16394484

CALCULATED PROPERTIES

• Acid pKa: 14.00759
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5411656
• LogD (pH = 7.4): -0.7676399
• Log P: 0.13734923
• Molar Refractivity: 77.5288 cm^3
• Polarizability: 29.047092 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds