(3aS,6aS)-2-[3-(dimethylamino)benzoyl]-5-(dimethylcarbamoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 671968
• Molecular Formular: C19H26N4O4
• Molecular Mass: 374.43414
• Monoisotopic Mass: 374.19540533
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)C(=O)c1cc(N(C)C)ccc1)C(=O)O
• Canonical SMILES: CN(c1cccc(c1)C(=O)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)N(C)C)C(=O)O)C
• InChI: InChI=1S/C19H26N4O4/c1-20(2)15-7-5-6-13(8-15)16(24)22-9-14-10-23(18(27)21(3)4)12-19(14,11-22)17(25)26/h5-8,14H,9-12H2,1-4H3,(H,25,26)/t14-,19-/m0/s1
• InChIKey: JERSMQVFDWUNKI-LIRRHRJNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3257031
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5724112
• LogD (pH = 7.4): -3.1947584
• Log P: -0.63518155
• Molar Refractivity: 101.7693 cm^3
• Polarizability: 37.869965 Å^3
• Polar Surface Area: 84.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.39
• LOG S: -2.26
• Polar Surface Area: 84.4 Å^2
• Rotatable Bonds: 3