(3aS,6aS)-2-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}-5-(thiophen-2-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 537093
• Molecular Formular: C19H25N3O3S
• Molecular Mass: 375.4851
• Monoisotopic Mass: 375.16166268
• SMILES: [C@]12([C@@H](CN(C1)Cc1nc(oc1)C(C)C)CN(C2)Cc1sccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)Cc1cccs1)Cc1coc(n1)C(C)C
• InChI: InChI=1S/C19H25N3O3S/c1-13(2)17-20-15(10-25-17)8-21-6-14-7-22(9-16-4-3-5-26-16)12-19(14,11-21)18(23)24/h3-5,10,13-14H,6-9,11-12H2,1-2H3,(H,23,24)/t14-,19-/m0/s1
• InChIKey: MAPYPOKJVGCJPY-LIRRHRJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}-5-(thiophen-2-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-5-(thiophen-2-ylmethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-5-(2-thienylmethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5966415
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3429207
• LogD (pH = 7.4): -0.5619115
• Log P: -0.54394186
• Molar Refractivity: 99.6021 cm^3
• Polarizability: 38.71564 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.68
• LOG S: -5.44
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 6