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

• ChemBase ID: 741505
• Molecular Formular: C21H23N3O4
• Molecular Mass: 381.42502
• Monoisotopic Mass: 381.16885623
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CN(Cc1cnccc1)C)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: CN(CC(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)Cc1cccnc1
• InChI: InChI=1S/C21H23N3O4/c1-23(10-15-5-4-8-22-9-15)12-19(25)24-11-17-16-6-2-3-7-18(16)28-14-21(17,13-24)20(26)27/h2-9,17H,10-14H2,1H3,(H,26,27)/t17-,21-/m1/s1
• InChIKey: VRFFQMGEKLBCPG-DYESRHJHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6885557
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8663583
• LogD (pH = 7.4): -2.409482
• Log P: -1.8636572
• Molar Refractivity: 102.8151 cm^3
• Polarizability: 39.917923 Å^3
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.09
• LOG S: -2.47
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 5