(3aS,6aS)-N-[5-chloro-2-(1H-1,2,4-triazol-1-yl)phenyl]-octahydropyrrolo[2,3-c]pyrrole-1-carboxamide

• ChemBase ID: 698914
• Molecular Formular: C15H17ClN6O
• Molecular Mass: 332.78808
• Monoisotopic Mass: 332.11523687
• SMILES: N1(C(=O)Nc2c(n3ncnc3)ccc(c2)Cl)[C@H]2[C@@H](CC1)CNC2
• Canonical SMILES: Clc1ccc(c(c1)NC(=O)N1CC[C@@H]2[C@H]1CNC2)n1cncn1
• InChI: InChI=1S/C15H17ClN6O/c16-11-1-2-13(22-9-18-8-19-22)12(5-11)20-15(23)21-4-3-10-6-17-7-14(10)21/h1-2,5,8-10,14,17H,3-4,6-7H2,(H,20,23)/t10-,14+/m0/s1
• InChIKey: WBCNDNZZKOBHJV-IINYFYTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-N-[5-chloro-2-(1H-1,2,4-triazol-1-yl)phenyl]-octahydropyrrolo[2,3-c]pyrrole-1-carboxamide
• IUPAC Traditional name: (3aS,6aS)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide
• Synonyms: (3aS*,6aS*)-N-[5-chloro-2-(1H-1,2,4-triazol-1-yl)phenyl]hexahydropyrrolo[3,4-b]pyrrole-1(2H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.130862
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3163834
• LogD (pH = 7.4): -1.9294423
• Log P: 0.7751832
• Molar Refractivity: 89.7075 cm^3
• Polarizability: 33.70715 Å^3
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.65
• LOG S: -2.18
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 2