(3aR,6aR)-2-cyclopentyl-N-[2-(1H-imidazol-4-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 856091
• Molecular Formular: C17H27N5O
• Molecular Mass: 317.42918
• Monoisotopic Mass: 317.22156051
• SMILES: [C@@]12(CN(C[C@H]1CNC2)C1CCCC1)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CN(C1)C1CCCC1)NCCc1c[nH]cn1
• InChI: InChI=1S/C17H27N5O/c23-16(20-6-5-14-8-19-12-21-14)17-10-18-7-13(17)9-22(11-17)15-3-1-2-4-15/h8,12-13,15,18H,1-7,9-11H2,(H,19,21)(H,20,23)/t13-,17-/m1/s1
• InChIKey: GXCOXODGQDRTEO-CXAGYDPISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.117529
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -7.4819193
• LogD (pH = 7.4): -5.1084766
• Log P: -0.4472683
• Molar Refractivity: 89.2397 cm^3
• Polarizability: 35.00011 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.24
• LOG S: -2.58
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 5