(2R,6R)-10-methoxy-4-(2-propoxyethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase ID: 674454
• Molecular Formular: C18H25NO5
• Molecular Mass: 335.3948
• Monoisotopic Mass: 335.17327291
• SMILES: [C@]12([C@@H](c3c(OC1)c(OC)ccc3)CN(C2)CCOCCC)C(=O)O
• Canonical SMILES: CCCOCCN1C[C@H]2[C@@](C1)(COc1c2cccc1OC)C(=O)O
• InChI: InChI=1S/C18H25NO5/c1-3-8-23-9-7-19-10-14-13-5-4-6-15(22-2)16(13)24-12-18(14,11-19)17(20)21/h4-6,14H,3,7-12H2,1-2H3,(H,20,21)/t14-,18-/m1/s1
• InChIKey: XQNYFHGYRMQXLV-RDTXWAMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6R)-10-methoxy-4-(2-propoxyethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• IUPAC Traditional name: (2R,6R)-10-methoxy-4-(2-propoxyethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• Synonyms: (3aR*,9bR*)-6-methoxy-2-(2-propoxyethyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0216293
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.94658434
• LogD (pH = 7.4): -0.95760834
• Log P: -0.94610924
• Molar Refractivity: 89.4385 cm^3
• Polarizability: 35.079556 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.48
• LOG S: -5.83
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 7