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

• ChemBase ID: 391969
• Molecular Formular: C16H22N4O4
• Molecular Mass: 334.37028
• Monoisotopic Mass: 334.1641052
• SMILES: [C@]12(CN(C(=O)c3nc(=O)[nH]c(c3)CC(C)C)C[C@@H]1CNC2)C(=O)O
• Canonical SMILES: CC(Cc1cc(nc(=O)[nH]1)C(=O)N1C[C@H]2[C@@](C1)(CNC2)C(=O)O)C
• InChI: InChI=1S/C16H22N4O4/c1-9(2)3-11-4-12(19-15(24)18-11)13(21)20-6-10-5-17-7-16(10,8-20)14(22)23/h4,9-10,17H,3,5-8H2,1-2H3,(H,22,23)(H,18,19,24)/t10-,16-/m0/s1
• InChIKey: HJHOQLQMBNLDCB-QFYYESIMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-[6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carbonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[(6-isobutyl-2-oxo-1,2-dihydropyrimidin-4-yl)carbonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0218382
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.9330344
• LogD (pH = 7.4): -2.93417
• Log P: -2.9322805
• Molar Refractivity: 86.8334 cm^3
• Polarizability: 33.051666 Å^3
• Polar Surface Area: 111.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -2.31
• LOG S: -0.98
• Polar Surface Area: 115.39 Å^2
• Rotatable Bonds: 4