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

• ChemBase ID: 586457
• Molecular Formular: C20H24N4O4
• Molecular Mass: 384.42896
• Monoisotopic Mass: 384.17975527
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)Cc1nc2c(c(c1)O)cccc2)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1cc(O)c2c(n1)cccc2)C(=O)O)N(C)C
• InChI: InChI=1S/C20H24N4O4/c1-22(2)19(28)24-9-13-8-23(11-20(13,12-24)18(26)27)10-14-7-17(25)15-5-3-4-6-16(15)21-14/h3-7,13H,8-12H2,1-2H3,(H,21,25)(H,26,27)/t13-,20-/m0/s1
• InChIKey: UFJCCHJHKMHTNC-RBZFPXEDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1150045
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.2693205
• LogD (pH = 7.4): -2.3925285
• Log P: -2.2712016
• Molar Refractivity: 102.3916 cm^3
• Polarizability: 40.73382 Å^3
• Polar Surface Area: 97.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.78
• LOG S: -3.52
• Polar Surface Area: 97.21 Å^2
• Rotatable Bonds: 3