(3aS,6aS)-2-methyl-5-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 648664
• Molecular Formular: C19H22N2O4
• Molecular Mass: 342.38898
• Monoisotopic Mass: 342.15795719
• SMILES: [C@@]12([C@H](CN(C1)Cc1c(=O)c3c(oc1)ccc(c3)C)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)Cc1coc2c(c1=O)cc(cc2)C)C(=O)O
• InChI: InChI=1S/C19H22N2O4/c1-12-3-4-16-15(5-12)17(22)13(9-25-16)6-21-8-14-7-20(2)10-19(14,11-21)18(23)24/h3-5,9,14H,6-8,10-11H2,1-2H3,(H,23,24)/t14-,19-/m0/s1
• InChIKey: BRXBTBVXOHFIDY-LIRRHRJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-methyl-5-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-methyl-5-[(6-methyl-4-oxochromen-3-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-methyl-5-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.1889677
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.486777
• LogD (pH = 7.4): -1.5194801
• Log P: -1.4939613
• Molar Refractivity: 93.8575 cm^3
• Polarizability: 36.06849 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.28
• LOG S: -4.01
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 3