(3aS,6aS)-2-(1-phenyl-1H-1,2,3-triazole-5-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 583002
• Molecular Formular: C16H17N5O3
• Molecular Mass: 327.33788
• Monoisotopic Mass: 327.13313943
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)N1C[C@@]2([C@H](C1)CNC2)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CNC[C@H]2CN(C1)C(=O)c1cnnn1c1ccccc1
• InChI: InChI=1S/C16H17N5O3/c22-14(13-7-18-19-21(13)12-4-2-1-3-5-12)20-8-11-6-17-9-16(11,10-20)15(23)24/h1-5,7,11,17H,6,8-10H2,(H,23,24)/t11-,16-/m0/s1
• InChIKey: KMDYMYRVCXVMDO-ZBEGNZNMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7873194
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.7021844
• LogD (pH = 7.4): -2.7015715
• Log P: -2.7015383
• Molar Refractivity: 85.9009 cm^3
• Polarizability: 32.88785 Å^3
• Polar Surface Area: 100.35 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: -1.07
• LOG S: -1.98
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 3