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

• ChemBase ID: 422542
• Molecular Formular: C16H23N3O3S
• Molecular Mass: 337.43712
• Monoisotopic Mass: 337.14601261
• SMILES: [C@@]12([C@H](CN(C1)C1CCOCC1)CN(C2)Cc1scnc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)C1CCOCC1)Cc1scnc1
• InChI: InChI=1S/C16H23N3O3S/c20-15(21)16-9-18(8-14-5-17-11-23-14)6-12(16)7-19(10-16)13-1-3-22-4-2-13/h5,11-13H,1-4,6-10H2,(H,20,21)/t12-,16-/m0/s1
• InChIKey: PDZAVSPQQCUFLT-LRDDRELGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8078744
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.3794236
• LogD (pH = 7.4): -2.9724617
• Log P: -2.8128068
• Molar Refractivity: 87.7383 cm^3
• Polarizability: 34.173805 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.75
• LOG S: -5.22
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 4