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

• ChemBase ID: 467059
• Molecular Formular: C14H21N5O3
• Molecular Mass: 307.34824
• Monoisotopic Mass: 307.16443956
• SMILES: [C@@]12(CN(C(=O)COC)C[C@H]1CNC2)C(=O)NCc1ncc[nH]1
• Canonical SMILES: COCC(=O)N1C[C@@H]2[C@](C1)(CNC2)C(=O)NCc1ncc[nH]1
• InChI: InChI=1S/C14H21N5O3/c1-22-7-12(20)19-6-10-4-15-8-14(10,9-19)13(21)18-5-11-16-2-3-17-11/h2-3,10,15H,4-9H2,1H3,(H,16,17)(H,18,21)/t10-,14-/m1/s1
• InChIKey: ZUJYDEHYEIXJTF-QMTHXVAHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.520763
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -6.6541405
• LogD (pH = 7.4): -5.640483
• Log P: -2.7873356
• Molar Refractivity: 78.7009 cm^3
• Polarizability: 30.656546 Å^3
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.06
• LOG S: -2.7
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 5