3-[3-oxo-4-(oxolan-2-ylmethyl)-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]propanoic acid

• ChemBase ID: 231482
• Molecular Formular: C18H22N2O4S
• Molecular Mass: 362.44328
• Monoisotopic Mass: 362.13002819
• SMILES: c12c(nc(n(c1=O)CC1OCCC1)CCC(=O)O)sc1c2CCCC1
• Canonical SMILES: OC(=O)CCc1nc2sc3c(c2c(=O)n1CC1CCCO1)CCCC3
• InChI: InChI=1S/C18H22N2O4S/c21-15(22)8-7-14-19-17-16(12-5-1-2-6-13(12)25-17)18(23)20(14)10-11-4-3-9-24-11/h11H,1-10H2,(H,21,22)
• InChIKey: FBCSJIXZJOBCJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-oxo-4-(oxolan-2-ylmethyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-5-yl]propanoic acid
• IUPAC Traditional name: 3-[3-oxo-4-(oxolan-2-ylmethyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-5-yl]propanoic acid
• Synonyms: 3-[4-Oxo-3-(tetrahydro-furan-2-ylmethyl)-3,4,5,6,7,8-hexahydro-benzo[4,5]thieno[2,3-d]pyrimidin-2-yl]-propionic acid

Database IDs

• MDL Number: MFCD03973165
• PubChem SID: 164287392
• PubChem CID: 3709813

CALCULATED PROPERTIES

• Acid pKa: 4.3243136
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5476623
• LogD (pH = 7.4): -0.18982401
• Log P: 2.5579283
• Molar Refractivity: 95.1206 cm^3
• Polarizability: 35.454433 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.087

Product Information

• Purity: 95%