(3aS,7aR)-5-methyl-2-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

• ChemBase ID: 771144
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: [C@]12(CN(C(=O)c3nc(nc(c3)CC(C)C)C)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CC(Cc1nc(C)nc(c1)C(=O)N1C[C@H]2[C@@](C1)(CN(CC2)C)C(=O)O)C
• InChI: InChI=1S/C19H28N4O3/c1-12(2)7-15-8-16(21-13(3)20-15)17(24)23-9-14-5-6-22(4)10-19(14,11-23)18(25)26/h8,12,14H,5-7,9-11H2,1-4H3,(H,25,26)/t14-,19-/m0/s1
• InChIKey: VEPMYFCDNVBUIS-LIRRHRJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,7aR)-5-methyl-2-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC Traditional name: (3aS,7aR)-5-methyl-2-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• Synonyms: (3aS*,7aR*)-2-[(6-isobutyl-2-methylpyrimidin-4-yl)carbonyl]-5-methyloctahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9079416
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4428083
• LogD (pH = 7.4): -1.4477503
• Log P: -1.4423463
• Molar Refractivity: 98.5839 cm^3
• Polarizability: 37.623608 Å^3
• Polar Surface Area: 86.63 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: 1.35
• LOG S: -2.98
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4