(3ar,6ar)-N-[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 554779
• Molecular Formular: C11H19N7O
• Molecular Mass: 265.31486
• Monoisotopic Mass: 265.16510826
• SMILES: n1c([nH]nc1CCNC(=O)[C@@]12[C@@H](CNC1)CNC2)N
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CNC1)NCCc1n[nH]c(n1)N
• InChI: InChI=1S/C11H19N7O/c12-10-16-8(17-18-10)1-2-15-9(19)11-5-13-3-7(11)4-14-6-11/h7,13-14H,1-6H2,(H,15,19)(H3,12,16,17,18)/t7-,11-
• InChIKey: JEGVLTGKTDZTLI-AGGWVSIMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3ar,6ar)-N-[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3ar,6ar)-N-[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: cis-N-[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.188592
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -8.139566
• LogD (pH = 7.4): -5.774882
• Log P: -3.6286728
• Molar Refractivity: 71.6451 cm^3
• Polarizability: 26.820574 Å^3
• Polar Surface Area: 120.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 5
• Log P: -2.25
• LOG S: -0.52
• Polar Surface Area: 120.75 Å^2
• Rotatable Bonds: 4