(3aS,6aS)-2-cyclobutanecarbonyl-5-(pyrimidin-2-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 406259
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)CN(C2)Cc1ncccn1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1ncccn1)C(=O)O)C1CCC1
• InChI: InChI=1S/C17H22N4O3/c22-15(12-3-1-4-12)21-8-13-7-20(9-14-18-5-2-6-19-14)10-17(13,11-21)16(23)24/h2,5-6,12-13H,1,3-4,7-11H2,(H,23,24)/t13-,17-/m0/s1
• InChIKey: RUKMVGVYRAYKKL-GUYCJALGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-cyclobutanecarbonyl-5-(pyrimidin-2-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-cyclobutanecarbonyl-5-(pyrimidin-2-ylmethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(cyclobutylcarbonyl)-5-(2-pyrimidinylmethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9432938
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.546308
• LogD (pH = 7.4): -3.005378
• Log P: -2.5373878
• Molar Refractivity: 86.7167 cm^3
• Polarizability: 33.59103 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.58
• LOG S: -2.1
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4