(2R,6R)-4-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase ID: 626724
• Molecular Formular: C18H19N3O4S
• Molecular Mass: 373.42616
• Monoisotopic Mass: 373.1096271
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCc1nc(sc1)N)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)CCc1csc(n1)N
• InChI: InChI=1S/C18H19N3O4S/c19-17-20-11(8-26-17)5-6-15(22)21-7-13-12-3-1-2-4-14(12)25-10-18(13,9-21)16(23)24/h1-4,8,13H,5-7,9-10H2,(H2,19,20)(H,23,24)/t13-,18-/m1/s1
• InChIKey: HRYFWKOIWWKDIX-FZKQIMNGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6R)-4-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• IUPAC Traditional name: (2R,6R)-4-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• Synonyms: (3aR*,9bR*)-2-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.693149
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.39847836
• LogD (pH = 7.4): -1.9771643
• Log P: -0.07623649
• Molar Refractivity: 95.2116 cm^3
• Polarizability: 36.441734 Å^3
• Polar Surface Area: 105.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.9
• LOG S: -3.54
• Polar Surface Area: 105.75 Å^2
• Rotatable Bonds: 4