(3aS,6aS)-2-(cyclobutylmethyl)-5-(pyrazin-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 520536
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: [C@@]12([C@H](CN(C1)c1nccnc1)CN(C2)CC1CCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)c1nccnc1)CC1CCC1
• InChI: InChI=1S/C16H22N4O2/c21-15(22)16-10-19(7-12-2-1-3-12)8-13(16)9-20(11-16)14-6-17-4-5-18-14/h4-6,12-13H,1-3,7-11H2,(H,21,22)/t13-,16-/m0/s1
• InChIKey: BLAALZJPYLMVLS-BBRMVZONSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0710688
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.0097435
• LogD (pH = 7.4): -2.0088682
• Log P: -2.008615
• Molar Refractivity: 82.6989 cm^3
• Polarizability: 31.649082 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.33
• LOG S: -4.61
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4