(3aR,6aR)-2-(2-methoxyethyl)-5-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 622088
• Molecular Formular: C15H20N4O5
• Molecular Mass: 336.3431
• Monoisotopic Mass: 336.14336976
• SMILES: [C@]12([C@@H](CN(C(=O)c3c(=O)[nH]cnc3)C1)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)c1cnc[nH]c1=O)C(=O)O
• InChI: InChI=1S/C15H20N4O5/c1-24-3-2-18-5-10-6-19(8-15(10,7-18)14(22)23)13(21)11-4-16-9-17-12(11)20/h4,9-10H,2-3,5-8H2,1H3,(H,22,23)(H,16,17,20)/t10-,15-/m1/s1
• InChIKey: DDRAQZUIVZVATJ-MEBBXXQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-(2-methoxyethyl)-5-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-(2-methoxyethyl)-5-(4-oxo-3H-pyrimidine-5-carbonyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-(2-methoxyethyl)-5-[(6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1148965
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.8521132
• LogD (pH = 7.4): -4.861334
• Log P: -4.8513966
• Molar Refractivity: 83.2622 cm^3
• Polarizability: 31.971302 Å^3
• Polar Surface Area: 111.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -2.66
• LOG S: -0.69
• Polar Surface Area: 115.83 Å^2
• Rotatable Bonds: 5