(3aR,6aS)-5-(1H-1,3-benzodiazol-2-ylmethyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 565696
• Molecular Formular: C15H16N4O3
• Molecular Mass: 300.31254
• Monoisotopic Mass: 300.12224039
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1nc2c([nH]1)cccc2)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)Cc1nc2c([nH]1)cccc2)C(=O)O
• InChI: InChI=1S/C15H16N4O3/c20-13-9-5-19(8-15(9,7-16-13)14(21)22)6-12-17-10-3-1-2-4-11(10)18-12/h1-4,9H,5-8H2,(H,16,20)(H,17,18)(H,21,22)/t9-,15+/m0/s1
• InChIKey: MTXAQFYGDKQAKD-BJOHPYRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-5-(1H-1,3-benzodiazol-2-ylmethyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aS)-5-(1H-1,3-benzodiazol-2-ylmethyl)-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aS*)-5-(1H-benzimidazol-2-ylmethyl)-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3881123
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.0724134
• LogD (pH = 7.4): -3.1368961
• Log P: -3.0725121
• Molar Refractivity: 77.2843 cm^3
• Polarizability: 31.177246 Å^3
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.33
• LOG S: -2.98
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 3