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

• ChemBase ID: 187270
• Molecular Formular: C18H29N3O2
• Molecular Mass: 319.44176
• Monoisotopic Mass: 319.22597718
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CC(CN(CC)CC)O)cccc1=O
• Canonical SMILES: CCN(CC(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)O)CC
• InChI: InChI=1S/C18H29N3O2/c1-3-19(4-2)12-16(22)13-20-9-14-8-15(11-20)17-6-5-7-18(23)21(17)10-14/h5-7,14-16,22H,3-4,8-13H2,1-2H3
• InChIKey: QSLQVIBFXQMVCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243180
• PubChem CID: 16396778

CALCULATED PROPERTIES

• Acid pKa: 14.516587
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.687452
• LogD (pH = 7.4): -2.2385538
• Log P: 0.20511982
• Molar Refractivity: 95.7018 cm^3
• Polarizability: 36.093365 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds