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

• ChemBase ID: 528669
• Molecular Formular: C21H23N3O4
• Molecular Mass: 381.42502
• Monoisotopic Mass: 381.16885623
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)C(=O)c1cc2c(cc1)cccc2)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)C(=O)c1ccc2c(c1)cccc2)C(=O)O)N(C)C
• InChI: InChI=1S/C21H23N3O4/c1-22(2)20(28)24-11-17-10-23(12-21(17,13-24)19(26)27)18(25)16-8-7-14-5-3-4-6-15(14)9-16/h3-9,17H,10-13H2,1-2H3,(H,26,27)/t17-,21-/m0/s1
• InChIKey: UZYRCSHDCOVXEV-UWJYYQICSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.14517
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.51243293
• LogD (pH = 7.4): -2.2117257
• Log P: 0.85828304
• Molar Refractivity: 103.7909 cm^3
• Polarizability: 40.48299 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: 1.41
• LOG S: -3.19
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 2