(3aR,6aR)-2-acetyl-5-[6-(methoxymethyl)pyrimidin-4-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 483195
• Molecular Formular: C15H20N4O4
• Molecular Mass: 320.3437
• Monoisotopic Mass: 320.14845514
• SMILES: [C@@]12([C@H](CN(C1)c1cc(ncn1)COC)CN(C2)C(=O)C)C(=O)O
• Canonical SMILES: COCc1ncnc(c1)N1C[C@H]2[C@@](C1)(CN(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C15H20N4O4/c1-10(20)18-4-11-5-19(8-15(11,7-18)14(21)22)13-3-12(6-23-2)16-9-17-13/h3,9,11H,4-8H2,1-2H3,(H,21,22)/t11-,15-/m0/s1
• InChIKey: GTSGCBGQZXQZAV-NHYWBVRUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.411889
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.7321608
• LogD (pH = 7.4): -4.156114
• Log P: -1.6488131
• Molar Refractivity: 82.4501 cm^3
• Polarizability: 31.00752 Å^3
• Polar Surface Area: 95.86 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: -1.25
• LOG S: -1.78
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 4