(3S,7S)-5-(6-methoxyhexanoyl)-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-3-carboxylic acid

• ChemBase ID: 330926
• Molecular Formular: C20H27NO5
• Molecular Mass: 361.43208
• Monoisotopic Mass: 361.18892297
• SMILES: [C@@]12(CN(C(=O)CCCCCOC)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: COCCCCCC(=O)N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O
• InChI: InChI=1S/C20H27NO5/c1-25-10-6-2-3-9-18(22)21-12-16-13-26-17-8-5-4-7-15(17)11-20(16,14-21)19(23)24/h4-5,7-8,16H,2-3,6,9-14H2,1H3,(H,23,24)/t16-,20+/m0/s1
• InChIKey: UAERTKRTWNAITQ-OXJNMPFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,7S)-5-(6-methoxyhexanoyl)-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-(6-methoxyhexanoyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• Synonyms: (3aS*,10aS*)-2-(6-methoxyhexanoyl)-2,3,3a,4-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a(10H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.160503
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.55120283
• LogD (pH = 7.4): -1.1525975
• Log P: 1.9073466
• Molar Refractivity: 96.6964 cm^3
• Polarizability: 37.771675 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.41
• LOG S: -3.89
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 7