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

• ChemBase ID: 439128
• Molecular Formular: C18H24N2O5
• Molecular Mass: 348.39356
• Monoisotopic Mass: 348.16852188
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CN(CCOC)C)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: COCCN(CC(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)C
• InChI: InChI=1S/C18H24N2O5/c1-19(7-8-24-2)10-16(21)20-9-14-13-5-3-4-6-15(13)25-12-18(14,11-20)17(22)23/h3-6,14H,7-12H2,1-2H3,(H,22,23)/t14-,18-/m1/s1
• InChIKey: YLONPKZLMGYPNQ-RDTXWAMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6R)-4-{2-[(2-methoxyethyl)(methyl)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-[(2-methoxyethyl)(methyl)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-(2-methoxyethyl)-N-methylglycyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7305632
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.4921198
• LogD (pH = 7.4): -2.8025117
• Log P: -2.5003269
• Molar Refractivity: 91.4029 cm^3
• Polarizability: 35.633305 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.98
• LOG S: -2.58
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 6