(3aR,6aR)-2-(1H-imidazol-2-ylmethyl)-5-(3-methylbut-2-enoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 532887
• Molecular Formular: C16H22N4O3
• Molecular Mass: 318.37088
• Monoisotopic Mass: 318.16919058
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C=C(C)C)CN(C2)Cc1ncc[nH]1)C(=O)O
• Canonical SMILES: CC(=CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)Cc1[nH]ccn1)C(=O)O)C
• InChI: InChI=1S/C16H22N4O3/c1-11(2)5-14(21)20-7-12-6-19(8-13-17-3-4-18-13)9-16(12,10-20)15(22)23/h3-5,12H,6-10H2,1-2H3,(H,17,18)(H,22,23)/t12-,16-/m1/s1
• InChIKey: IXSLFCVUWZWJEN-MLGOLLRUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2001028
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6594882
• LogD (pH = 7.4): -2.8451488
• Log P: -2.6627254
• Molar Refractivity: 85.4265 cm^3
• Polarizability: 32.671413 Å^3
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.28
• LOG S: -3.07
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 4