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

• ChemBase ID: 354705
• Molecular Formular: C15H24N6O3
• Molecular Mass: 336.38946
• Monoisotopic Mass: 336.19098866
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)CCn1c(nnc1)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)CCn1cnnc1C)C(=O)O)N(C)C
• InChI: InChI=1S/C15H24N6O3/c1-11-17-16-10-20(11)5-4-19-6-12-7-21(14(24)18(2)3)9-15(12,8-19)13(22)23/h10,12H,4-9H2,1-3H3,(H,22,23)/t12-,15-/m0/s1
• InChIKey: FVHKFKXFOPNJEY-WFASDCNBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.334329
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.875273
• LogD (pH = 7.4): -4.8783073
• Log P: -4.8736625
• Molar Refractivity: 88.9964 cm^3
• Polarizability: 33.08855 Å^3
• Polar Surface Area: 94.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.45
• LOG S: -2.58
• Polar Surface Area: 94.8 Å^2
• Rotatable Bonds: 4