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

• ChemBase ID: 853085
• Molecular Formular: C19H26N2O5
• Molecular Mass: 362.42014
• Monoisotopic Mass: 362.18417194
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCN(CCOC)C)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: COCCN(CCC(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)C
• InChI: InChI=1S/C19H26N2O5/c1-20(9-10-25-2)8-7-17(22)21-11-15-14-5-3-4-6-16(14)26-13-19(15,12-21)18(23)24/h3-6,15H,7-13H2,1-2H3,(H,23,24)/t15-,19-/m1/s1
• InChIKey: VXVSJXPLTXHQMR-DNVCBOLYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.782917
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.3178394
• LogD (pH = 7.4): -2.3240323
• Log P: -2.3135376
• Molar Refractivity: 96.1023 cm^3
• Polarizability: 37.466293 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.84
• LOG S: -2.56
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 7