(2R,6R)-4-(dimethylsulfamoyl)-10-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase ID: 541286
• Molecular Formular: C15H20N2O6S
• Molecular Mass: 356.3941
• Monoisotopic Mass: 356.10420737
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)N(C)C)C1)c1c(OC2)c(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc2c1OC[C@]1([C@@H]2CN(C1)S(=O)(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C15H20N2O6S/c1-16(2)24(20,21)17-7-11-10-5-4-6-12(22-3)13(10)23-9-15(11,8-17)14(18)19/h4-6,11H,7-9H2,1-3H3,(H,18,19)/t11-,15-/m1/s1
• InChIKey: BZGVPANYBSUMHK-IAQYHMDHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6R)-4-(dimethylsulfamoyl)-10-methoxy-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-(dimethylsulfamoyl)-10-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• Synonyms: (3aR*,9bR*)-2-[(dimethylamino)sulfonyl]-6-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 3.603566
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.226981
• LogD (pH = 7.4): -3.6767478
• Log P: -0.33489573
• Molar Refractivity: 85.5627 cm^3
• Polarizability: 34.283566 Å^3
• Polar Surface Area: 96.38 Å^2
• Rotatable Bonds: 2

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.17
• LOG S: -2.86
• Polar Surface Area: 96.38 Å^2
• Rotatable Bonds: 2