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

• ChemBase ID: 447269
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)Cc1nc2c(n1C)cccc2)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1nc2c(n1C)cccc2)C(=O)O)N(C)C
• InChI: InChI=1S/C19H25N5O3/c1-21(2)18(27)24-9-13-8-23(11-19(13,12-24)17(25)26)10-16-20-14-6-4-5-7-15(14)22(16)3/h4-7,13H,8-12H2,1-3H3,(H,25,26)/t13-,19-/m0/s1
• InChIKey: LPIRMUOLJSIDLR-DJJJIMSYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4931073
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.6182733
• LogD (pH = 7.4): -2.6873248
• Log P: -2.6180825
• Molar Refractivity: 100.1458 cm^3
• Polarizability: 39.593273 Å^3
• Polar Surface Area: 81.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.15
• LOG S: -3.74
• Polar Surface Area: 81.91 Å^2
• Rotatable Bonds: 3