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

• ChemBase ID: 475345
• Molecular Formular: C19H25N3O5
• Molecular Mass: 375.4189
• Monoisotopic Mass: 375.17942092
• SMILES: [C@@]12([C@H](CN(C(=O)N3CCN(CC3)C)C1)c1c(OC2)cc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)C(=O)N1CCN(CC1)C)C(=O)O
• InChI: InChI=1S/C19H25N3O5/c1-20-5-7-21(8-6-20)18(25)22-10-15-14-4-3-13(26-2)9-16(14)27-12-19(15,11-22)17(23)24/h3-4,9,15H,5-8,10-12H2,1-2H3,(H,23,24)/t15-,19-/m1/s1
• InChIKey: JTQPDGBWDJKNDR-DNVCBOLYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6R)-11-methoxy-4-(4-methylpiperazine-1-carbonyl)-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-(4-methylpiperazine-1-carbonyl)-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-[(4-methylpiperazin-1-yl)carbonyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5677202
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.512862
• LogD (pH = 7.4): -2.967404
• Log P: -2.5120273
• Molar Refractivity: 97.9138 cm^3
• Polarizability: 37.887638 Å^3
• Polar Surface Area: 82.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.66
• LOG S: -3.35
• Polar Surface Area: 82.55 Å^2
• Rotatable Bonds: 2