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

• ChemBase ID: 788057
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C1CC1)CN(C2)Cc1n(ccn1)CC)C(=O)O
• Canonical SMILES: CCn1ccnc1CN1C[C@H]2[C@@](C1)(CN(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C17H24N4O3/c1-2-20-6-5-18-14(20)9-19-7-13-8-21(15(22)12-3-4-12)11-17(13,10-19)16(23)24/h5-6,12-13H,2-4,7-11H2,1H3,(H,23,24)/t13-,17-/m1/s1
• InChIKey: RKHUCLUYEIGYQN-CXAGYDPISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.167116
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8374133
• LogD (pH = 7.4): -2.9627867
• Log P: -2.838
• Molar Refractivity: 87.8678 cm^3
• Polarizability: 33.956326 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.46
• LOG S: -2.02
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 5