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

• ChemBase ID: 837551
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)C(=O)c1cc(ccc1)C)C(=O)O
• Canonical SMILES: Cc1cccc(c1)C(=O)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C18H23N3O4/c1-12-5-4-6-13(7-12)15(22)20-8-14-9-21(17(25)19(2)3)11-18(14,10-20)16(23)24/h4-7,14H,8-11H2,1-3H3,(H,23,24)/t14-,18-/m0/s1
• InChIKey: CQFZVBLSALDJTO-KSSFIOAISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.167985
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9668122
• LogD (pH = 7.4): -2.6727612
• Log P: 0.3822277
• Molar Refractivity: 92.3819 cm^3
• Polarizability: 34.80712 Å^3
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.64
• LOG S: -2.27
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 2