(3aS,6aS)-2-acetyl-5-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 520484
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C)CN(C2)Cc1c(n(nc1)C)C1CC1)C(=O)O
• Canonical SMILES: CC(=O)N1C[C@H]2[C@@](C1)(CN(C2)Cc1cnn(c1C1CC1)C)C(=O)O
• InChI: InChI=1S/C17H24N4O3/c1-11(22)21-8-14-7-20(9-17(14,10-21)16(23)24)6-13-5-18-19(2)15(13)12-3-4-12/h5,12,14H,3-4,6-10H2,1-2H3,(H,23,24)/t14-,17-/m0/s1
• InChIKey: KOZBCYLTIUITOI-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2272053
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.2817929
• LogD (pH = 7.4): -3.2883692
• Log P: -3.280712
• Molar Refractivity: 99.788 cm^3
• Polarizability: 33.872375 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.09
• LOG S: -3.01
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 4