(3S,7S)-5-[2-(4-oxo-1,4-dihydropyridin-1-yl)acetyl]-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-3-carboxylic acid

• ChemBase ID: 863061
• Molecular Formular: C20H20N2O5
• Molecular Mass: 368.3832
• Monoisotopic Mass: 368.13722175
• SMILES: [C@@]12(CN(C(=O)Cn3ccc(=O)cc3)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: O=c1ccn(cc1)CC(=O)N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O
• InChI: InChI=1S/C20H20N2O5/c23-16-5-7-21(8-6-16)11-18(24)22-10-15-12-27-17-4-2-1-3-14(17)9-20(15,13-22)19(25)26/h1-8,15H,9-13H2,(H,25,26)/t15-,20+/m0/s1
• InChIKey: CWHDQIKFFAKKTI-MGPUTAFESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,7S)-5-[2-(4-oxo-1,4-dihydropyridin-1-yl)acetyl]-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• IUPAC Traditional name: (3S,7S)-5-[2-(4-oxopyridin-1-yl)acetyl]-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• Synonyms: (3aS*,10aS*)-2-[(4-oxopyridin-1(4H)-yl)acetyl]-2,3,3a,4-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a(10H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.147513
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.34369436
• LogD (pH = 7.4): -2.0436878
• Log P: 1.0247855
• Molar Refractivity: 97.9386 cm^3
• Polarizability: 37.100456 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.35
• LOG S: -3.04
• Polar Surface Area: 88.84 Å^2
• Rotatable Bonds: 3