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

• ChemBase ID: 637345
• Molecular Formular: C18H25N3O4S
• Molecular Mass: 379.4738
• Monoisotopic Mass: 379.1565773
• SMILES: [C@]12([C@@H](CN(C1)C(=O)Cc1nc(sc1)C)CN(C2)C1CCOCC1)C(=O)O
• Canonical SMILES: Cc1scc(n1)CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)C1CCOCC1)C(=O)O
• InChI: InChI=1S/C18H25N3O4S/c1-12-19-14(9-26-12)6-16(22)21-8-13-7-20(15-2-4-25-5-3-15)10-18(13,11-21)17(23)24/h9,13,15H,2-8,10-11H2,1H3,(H,23,24)/t13-,18-/m1/s1
• InChIKey: SOEKUZMXOMWNOC-FZKQIMNGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.695897
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.1004877
• LogD (pH = 7.4): -3.093832
• Log P: -3.09392
• Molar Refractivity: 96.4034 cm^3
• Polarizability: 37.50527 Å^3
• Polar Surface Area: 82.97 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: 2.05
• LOG S: -3.72
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 4