(2R)-4-ethyl-2-methyl-9-thia-6,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraene hydrochloride

• ChemBase ID: 202141
• Molecular Formular: C17H23ClN2S
• Molecular Mass: 322.89592
• Monoisotopic Mass: 322.12704743
• SMILES: c12[C@@]3(N(CC(C3)CC)CCSc1c1c([nH]2)cccc1)C.Cl
• Canonical SMILES: CCC1CN2[C@@](C1)(C)c1[nH]c3c(c1SCC2)cccc3.Cl
• InChI: InChI=1S/C17H22N2S.ClH/c1-3-12-10-17(2)16-15(20-9-8-19(17)11-12)13-6-4-5-7-14(13)18-16;/h4-7,12,18H,3,8-11H2,1-2H3;1H/t12?,17-;/m1./s1
• InChIKey: NFIXUSNKXDEGKZ-UQICWFIISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-4-ethyl-2-methyl-9-thia-6,17-diazatetracyclo[8.7.0.0^2,^6.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene hydrochloride
• IUPAC Traditional name: (2R)-4-ethyl-2-methyl-9-thia-6,17-diazatetracyclo[8.7.0.0^2,^6.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene hydrochloride

Database IDs

• PubChem SID: 164258051
• PubChem CID: 52993908

CALCULATED PROPERTIES

• Acid pKa: 14.791479
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.5052653
• LogD (pH = 7.4): 2.1164665
• Log P: 3.6860952
• Molar Refractivity: 87.4798 cm^3
• Polarizability: 35.30814 Å^3
• Polar Surface Area: 19.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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