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

• ChemBase ID: 643740
• Molecular Formular: C18H26N4O4
• Molecular Mass: 362.42344
• Monoisotopic Mass: 362.19540533
• SMILES: [C@@]12([C@H](CN(C1)C1CCOCC1)CN(C2)Cc1nc(nc(c1)O)C)C(=O)O
• Canonical SMILES: Oc1cc(CN2C[C@@H]3[C@](C2)(CN(C3)C2CCOCC2)C(=O)O)nc(n1)C
• InChI: InChI=1S/C18H26N4O4/c1-12-19-14(6-16(23)20-12)9-21-7-13-8-22(15-2-4-26-5-3-15)11-18(13,10-21)17(24)25/h6,13,15H,2-5,7-11H2,1H3,(H,24,25)(H,19,20,23)/t13-,18-/m0/s1
• InChIKey: FXSGVCNERKIHPW-UGSOOPFHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.200009
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -3.1574707
• LogD (pH = 7.4): -2.690248
• Log P: -2.6830766
• Molar Refractivity: 95.8067 cm^3
• Polarizability: 36.97955 Å^3
• Polar Surface Area: 99.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 0.47
• LOG S: -4.31
• Polar Surface Area: 99.02 Å^2
• Rotatable Bonds: 4