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

• ChemBase ID: 761830
• Molecular Formular: C16H20N2O5
• Molecular Mass: 320.3404
• Monoisotopic Mass: 320.13722175
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)C(=O)CNC)C(=O)O
• Canonical SMILES: CNCC(=O)N1C[C@H]2[C@@](C1)(COc1c2ccc(c1)OC)C(=O)O
• InChI: InChI=1S/C16H20N2O5/c1-17-6-14(19)18-7-12-11-4-3-10(22-2)5-13(11)23-9-16(12,8-18)15(20)21/h3-5,12,17H,6-9H2,1-2H3,(H,20,21)/t12-,16-/m1/s1
• InChIKey: ZFUAXCSACLPYSF-MLGOLLRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6R)-11-methoxy-4-[2-(methylamino)acetyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• IUPAC Traditional name: (2R,6R)-11-methoxy-4-[2-(methylamino)acetyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• Synonyms: (3aR*,9bR*)-7-methoxy-2-(N-methylglycyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.588538
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.7880912
• LogD (pH = 7.4): -2.7985148
• Log P: -2.7855098
• Molar Refractivity: 81.5279 cm^3
• Polarizability: 31.95545 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.8
• LOG S: -2.22
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 4