(3aR,6aR)-2-(cyclobutylmethyl)-5-(1,3-thiazol-2-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 408831
• Molecular Formular: C16H23N3O2S
• Molecular Mass: 321.43772
• Monoisotopic Mass: 321.15109799
• SMILES: [C@@]12([C@H](CN(C1)CC1CCC1)CN(C2)Cc1nccs1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)Cc1nccs1)CC1CCC1
• InChI: InChI=1S/C16H23N3O2S/c20-15(21)16-10-18(6-12-2-1-3-12)7-13(16)8-19(11-16)9-14-17-4-5-22-14/h4-5,12-13H,1-3,6-11H2,(H,20,21)/t13-,16-/m1/s1
• InChIKey: OLPOOBFRJBNZQF-CZUORRHYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8627846
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5502188
• LogD (pH = 7.4): -1.643432
• Log P: -1.6086093
• Molar Refractivity: 85.3487 cm^3
• Polarizability: 33.449875 Å^3
• Polar Surface Area: 56.67 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: 2.85
• LOG S: -6.05
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5