(3aR,6aR)-2-(2-methoxyethyl)-5-(3-methylpyrazin-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 788345
• Molecular Formular: C15H22N4O3
• Molecular Mass: 306.36018
• Monoisotopic Mass: 306.16919058
• SMILES: [C@]12([C@@H](CN(C1)c1nccnc1C)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)c1nccnc1C)C(=O)O
• InChI: InChI=1S/C15H22N4O3/c1-11-13(17-4-3-16-11)19-8-12-7-18(5-6-22-2)9-15(12,10-19)14(20)21/h3-4,12H,5-10H2,1-2H3,(H,20,21)/t12-,15-/m1/s1
• InChIKey: UIBWVPFUILEVNK-IUODEOHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-(2-methoxyethyl)-5-(3-methylpyrazin-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-(2-methoxyethyl)-5-(3-methylpyrazin-2-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-(2-methoxyethyl)-5-(3-methyl-2-pyrazinyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0609891
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.1500306
• LogD (pH = 7.4): -3.153286
• Log P: -3.1492512
• Molar Refractivity: 81.7909 cm^3
• Polarizability: 31.183004 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.07
• LOG S: -3.56
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 5