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

• ChemBase ID: 520452
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: [C@]12([C@@H](CN(C1)C(=O)CCC1CC1)CN(C2)Cc1n(ccn1)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)Cc1nccn1C)C(=O)O)CCC1CC1
• InChI: InChI=1S/C18H26N4O3/c1-20-7-6-19-15(20)10-21-8-14-9-22(12-18(14,11-21)17(24)25)16(23)5-4-13-2-3-13/h6-7,13-14H,2-5,8-12H2,1H3,(H,24,25)/t14-,18-/m1/s1
• InChIKey: MPCPPALCCJGQKZ-RDTXWAMCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2040489
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5334468
• LogD (pH = 7.4): -2.6719365
• Log P: -2.535119
• Molar Refractivity: 92.2953 cm^3
• Polarizability: 35.788944 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.0
• LOG S: -2.58
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 6