(3aR,6aR)-2-benzyl-N-[2-(2-hydroxyethoxy)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 511700
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: [C@]12([C@@H](CN(C1)Cc1ccccc1)CNC2)C(=O)NCCOCCO
• Canonical SMILES: OCCOCCNC(=O)[C@]12CNC[C@@H]2CN(C1)Cc1ccccc1
• InChI: InChI=1S/C18H27N3O3/c22-7-9-24-8-6-20-17(23)18-13-19-10-16(18)12-21(14-18)11-15-4-2-1-3-5-15/h1-5,16,19,22H,6-14H2,(H,20,23)/t16-,18-/m1/s1
• InChIKey: LGWSBSMNZDRRBN-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-benzyl-N-[2-(2-hydroxyethoxy)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3aR,6aR)-2-benzyl-N-[2-(2-hydroxyethoxy)ethyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: (3aR*,6aR*)-2-benzyl-N-[2-(2-hydroxyethoxy)ethyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.009429
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -6.2339907
• LogD (pH = 7.4): -4.196976
• Log P: -0.5318823
• Molar Refractivity: 93.0303 cm^3
• Polarizability: 36.54238 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.26
• LOG S: -3.56
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 8