(3S,7S)-5-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-triene-3-carboxylic acid

• ChemBase ID: 414544
• Molecular Formular: C17H19N3O5S
• Molecular Mass: 377.41486
• Monoisotopic Mass: 377.10454172
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1C[C@]2([C@@H](C1)COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O
• InChI: InChI=1S/C17H19N3O5S/c1-19-8-15(18-11-19)26(23,24)20-7-13-9-25-14-5-3-2-4-12(14)6-17(13,10-20)16(21)22/h2-5,8,11,13H,6-7,9-10H2,1H3,(H,21,22)/t13-,17+/m0/s1
• InChIKey: DVSQTUDEUDDEEO-SUMWQHHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,7S)-5-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(14),10,12-triene-3-carboxylic acid
• IUPAC Traditional name: (3S,7S)-5-(1-methylimidazol-4-ylsulfonyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(14),10,12-triene-3-carboxylic acid
• Synonyms: (3aS*,10aS*)-2-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-2,3,3a,4-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a(10H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.6238396
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0089755
• LogD (pH = 7.4): -2.3969865
• Log P: 0.65482587
• Molar Refractivity: 93.5016 cm^3
• Polarizability: 36.52659 Å^3
• Polar Surface Area: 101.73 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 6
• H Donor: 1
• Log P: 1.15
• LOG S: -2.54
• Polar Surface Area: 101.73 Å^2