(2R,6R)-4-{2-[(dimethylcarbamoyl)amino]acetyl}-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase ID: 732478
• Molecular Formular: C17H21N3O5
• Molecular Mass: 347.36574
• Monoisotopic Mass: 347.14812079
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CNC(=O)N(C)C)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: O=C(N(C)C)NCC(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C17H21N3O5/c1-19(2)16(24)18-7-14(21)20-8-12-11-5-3-4-6-13(11)25-10-17(12,9-20)15(22)23/h3-6,12H,7-10H2,1-2H3,(H,18,24)(H,22,23)/t12-,17-/m1/s1
• InChIKey: KHKABBGAPBEATI-SJKOYZFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6R)-4-{2-[(dimethylcarbamoyl)amino]acetyl}-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-{2-[(dimethylcarbamoyl)amino]acetyl}-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• Synonyms: (3aR*,9bR*)-2-{N-[(dimethylamino)carbonyl]glycyl}-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.742714
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.412576
• LogD (pH = 7.4): -3.9427948
• Log P: -0.65503764
• Molar Refractivity: 88.204 cm^3
• Polarizability: 33.977985 Å^3
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.23
• LOG S: -2.78
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 3