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

• ChemBase ID: 647076
• Molecular Formular: C16H19NO5
• Molecular Mass: 305.32576
• Monoisotopic Mass: 305.12632271
• SMILES: [C@@]12([C@@H](c3c(OC2)c(OC)ccc3)CN(C1)C(=O)CC)C(=O)O
• Canonical SMILES: CCC(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1OC)C(=O)O
• InChI: InChI=1S/C16H19NO5/c1-3-13(18)17-7-11-10-5-4-6-12(21-2)14(10)22-9-16(11,8-17)15(19)20/h4-6,11H,3,7-9H2,1-2H3,(H,19,20)/t11-,16-/m1/s1
• InChIKey: WDRDHKDNWFAYFP-BDJLRTHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6R)-10-methoxy-4-propanoyl-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-propanoyl-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-propionyl-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8755057
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7500134
• LogD (pH = 7.4): -2.3467722
• Log P: 0.8793036
• Molar Refractivity: 78.0205 cm^3
• Polarizability: 30.427534 Å^3
• Polar Surface Area: 76.07 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: 1.86
• LOG S: -3.02
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 3