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

• ChemBase ID: 486293
• Molecular Formular: C14H22N6O3
• Molecular Mass: 322.36288
• Monoisotopic Mass: 322.17533859
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)Cc1nc(n[nH]1)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1[nH]nc(n1)C)C(=O)O)N(C)C
• InChI: InChI=1S/C14H22N6O3/c1-9-15-11(17-16-9)6-19-4-10-5-20(13(23)18(2)3)8-14(10,7-19)12(21)22/h10H,4-8H2,1-3H3,(H,21,22)(H,15,16,17)/t10-,14-/m0/s1
• InChIKey: ZQOWVBONAWRCIO-HZMBPMFUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.046529
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.7174578
• LogD (pH = 7.4): -4.083603
• Log P: -3.714038
• Molar Refractivity: 83.8245 cm^3
• Polarizability: 31.327759 Å^3
• Polar Surface Area: 105.66 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: -0.32
• LOG S: -2.59
• Polar Surface Area: 105.66 Å^2
• Rotatable Bonds: 3