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

• ChemBase ID: 499424
• Molecular Formular: C16H29N3O3
• Molecular Mass: 311.41976
• Monoisotopic Mass: 311.2208918
• SMILES: [C@@]12(CN(C[C@H]1CNC2)C1CCCC1)C(=O)NCCOCCO
• Canonical SMILES: OCCOCCNC(=O)[C@]12CNC[C@@H]2CN(C1)C1CCCC1
• InChI: InChI=1S/C16H29N3O3/c20-6-8-22-7-5-18-15(21)16-11-17-9-13(16)10-19(12-16)14-3-1-2-4-14/h13-14,17,20H,1-12H2,(H,18,21)/t13-,16-/m1/s1
• InChIKey: REUOQLMTAVQGET-CZUORRHYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.023113
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -7.3543844
• LogD (pH = 7.4): -5.7180142
• Log P: -0.9016535
• Molar Refractivity: 84.8309 cm^3
• Polarizability: 33.60198 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.28
• LOG S: -2.57
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 7