(3aR,6aR)-2-cyclopropanecarbonyl-N-[(1-ethyl-1H-imidazol-5-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 632149
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: [C@@]12(CN(C(=O)C3CC3)C[C@H]1CNC2)C(=O)NCc1n(cnc1)CC
• Canonical SMILES: CCn1cncc1CNC(=O)[C@]12CNC[C@@H]2CN(C1)C(=O)C1CC1
• InChI: InChI=1S/C17H25N5O2/c1-2-21-11-19-6-14(21)7-20-16(24)17-9-18-5-13(17)8-22(10-17)15(23)12-3-4-12/h6,11-13,18H,2-5,7-10H2,1H3,(H,20,24)/t13-,17-/m1/s1
• InChIKey: UNYVKJLQTTUPAY-CXAGYDPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-cyclopropanecarbonyl-N-[(1-ethyl-1H-imidazol-5-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3aR,6aR)-2-cyclopropanecarbonyl-N-[(3-ethylimidazol-4-yl)methyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: (3aR*,6aR*)-2-(cyclopropylcarbonyl)-N-[(1-ethyl-1H-imidazol-5-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.182062
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.1156135
• LogD (pH = 7.4): -4.2671094
• Log P: -1.4060991
• Molar Refractivity: 89.8425 cm^3
• Polarizability: 34.62967 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.52
• LOG S: -2.06
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 5