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

• ChemBase ID: 790708
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: [C@@]12([C@H](CN(C1)C1CCOCC1)CN(C2)Cc1ncccn1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)C1CCOCC1)Cc1ncccn1
• InChI: InChI=1S/C17H24N4O3/c22-16(23)17-11-20(10-15-18-4-1-5-19-15)8-13(17)9-21(12-17)14-2-6-24-7-3-14/h1,4-5,13-14H,2-3,6-12H2,(H,22,23)/t13-,17-/m0/s1
• InChIKey: OZCVHQCTTGJJJL-GUYCJALGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.2828023
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.4809072
• LogD (pH = 7.4): -3.2310877
• Log P: -3.227663
• Molar Refractivity: 88.9208 cm^3
• Polarizability: 34.58029 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.09
• LOG S: -5.48
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 4