(3S,7S)-5-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-3-carboxylic acid

• ChemBase ID: 340216
• Molecular Formular: C18H20N4O4
• Molecular Mass: 356.3758
• Monoisotopic Mass: 356.14845514
• SMILES: [C@@]12(CN(C(=O)CCn3ncnc3)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O)CCn1cncn1
• InChI: InChI=1S/C18H20N4O4/c23-16(5-6-22-12-19-11-20-22)21-8-14-9-26-15-4-2-1-3-13(15)7-18(14,10-21)17(24)25/h1-4,11-12,14H,5-10H2,(H,24,25)/t14-,18+/m0/s1
• InChIKey: HJHNGWYIBJPSLE-KBXCAEBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,7S)-5-[3-(1H-1,2,4-triazol-1-yl)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-(1,2,4-triazol-1-yl)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-(1H-1,2,4-triazol-1-yl)propanoyl]-2,3,3a,4-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a(10H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7638707
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4433454
• LogD (pH = 7.4): -2.9703565
• Log P: 0.16877325
• Molar Refractivity: 103.8624 cm^3
• Polarizability: 35.284843 Å^3
• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.89
• LOG S: -2.56
• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 4