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

• ChemBase ID: 180596
• Molecular Formular: C18H28N2O2S
• Molecular Mass: 336.49212
• Monoisotopic Mass: 336.18714915
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CC(O)CSCCCC)cccc1=O
• Canonical SMILES: CCCCSCC(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)O
• InChI: InChI=1S/C18H28N2O2S/c1-2-3-7-23-13-16(21)12-19-9-14-8-15(11-19)17-5-4-6-18(22)20(17)10-14/h4-6,14-16,21H,2-3,7-13H2,1H3/t14?,15-,16?/m0/s1
• InChIKey: VVCPVDOFZBZVID-PCKAHOCUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236506
• PubChem CID: 16395013

CALCULATED PROPERTIES

• Acid pKa: 14.534726
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5645674
• LogD (pH = 7.4): 0.12983938
• Log P: 1.4853495
• Molar Refractivity: 99.2342 cm^3
• Polarizability: 37.62867 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds