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

• ChemBase ID: 344870
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)Cc1c(n[nH]c1)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1c[nH]nc1c1ccccc1)C(=O)O)N(C)C
• InChI: InChI=1S/C20H25N5O3/c1-23(2)19(28)25-11-16-10-24(12-20(16,13-25)18(26)27)9-15-8-21-22-17(15)14-6-4-3-5-7-14/h3-8,16H,9-13H2,1-2H3,(H,21,22)(H,26,27)/t16-,20-/m0/s1
• InChIKey: WECIRQOMTXGFJF-JXFKEZNVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3201663
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8829175
• LogD (pH = 7.4): -1.8846518
• Log P: -1.8814029
• Molar Refractivity: 105.4632 cm^3
• Polarizability: 41.26425 Å^3
• Polar Surface Area: 92.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.56
• LOG S: -3.33
• Polar Surface Area: 92.77 Å^2
• Rotatable Bonds: 4