(2R,6R)-4-[(2-aminopyridin-3-yl)methyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase ID: 657905
• Molecular Formular: C18H19N3O3
• Molecular Mass: 325.36176
• Monoisotopic Mass: 325.14264148
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)Cc1c(nccc1)N)C(=O)O
• Canonical SMILES: Nc1ncccc1CN1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C18H19N3O3/c19-16-12(4-3-7-20-16)8-21-9-14-13-5-1-2-6-15(13)24-11-18(14,10-21)17(22)23/h1-7,14H,8-11H2,(H2,19,20)(H,22,23)/t14-,18-/m1/s1
• InChIKey: FDLJKVXFRODBRF-RDTXWAMCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0132535
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4051
• LogD (pH = 7.4): -1.3549963
• Log P: -1.351848
• Molar Refractivity: 90.1288 cm^3
• Polarizability: 34.315037 Å^3
• Polar Surface Area: 88.68 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: 1.75
• LOG S: -5.14
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 3