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

• ChemBase ID: 680951
• Molecular Formular: C18H23NO6
• Molecular Mass: 349.37832
• Monoisotopic Mass: 349.15253746
• SMILES: [C@@]12(CN(C(=O)COCCOC)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: COCCOCC(=O)N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O
• InChI: InChI=1S/C18H23NO6/c1-23-6-7-24-11-16(20)19-9-14-10-25-15-5-3-2-4-13(15)8-18(14,12-19)17(21)22/h2-5,14H,6-12H2,1H3,(H,21,22)/t14-,18+/m0/s1
• InChIKey: DTXYZXDHLKDXQQ-KBXCAEBGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9615054
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1009132
• LogD (pH = 7.4): -2.7351718
• Log P: 0.44555986
• Molar Refractivity: 89.0835 cm^3
• Polarizability: 34.834873 Å^3
• Polar Surface Area: 85.3 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: 1.44
• LOG S: -2.98
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 6