(3S,7S)-5-[3-(ethylsulfanyl)propanoyl]-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-3-carboxylic acid

• ChemBase ID: 544283
• Molecular Formular: C18H23NO4S
• Molecular Mass: 349.44452
• Monoisotopic Mass: 349.13477922
• SMILES: [C@@]12(CN(C(=O)CCSCC)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: CCSCCC(=O)N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O
• InChI: InChI=1S/C18H23NO4S/c1-2-24-8-7-16(20)19-10-14-11-23-15-6-4-3-5-13(15)9-18(14,12-19)17(21)22/h3-6,14H,2,7-12H2,1H3,(H,21,22)/t14-,18+/m0/s1
• InChIKey: GEKWFPGKVBZKBE-KBXCAEBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,7S)-5-[3-(ethylsulfanyl)propanoyl]-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• IUPAC Traditional name: (3S,7S)-5-[3-(ethylsulfanyl)propanoyl]-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• Synonyms: (3aS*,10aS*)-2-[3-(ethylthio)propanoyl]-2,3,3a,4-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a(10H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.070715
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.53610617
• LogD (pH = 7.4): -1.1392894
• Log P: 1.9778302
• Molar Refractivity: 93.4656 cm^3
• Polarizability: 36.449444 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.05
• LOG S: -4.35
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5