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

• ChemBase ID: 605816
• Molecular Formular: C16H25N3O3S
• Molecular Mass: 339.453
• Monoisotopic Mass: 339.16166268
• SMILES: [C@]12([C@@H](CN(C1)Cc1sc(nc1C)C)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1sc(nc1C)C)C(=O)O
• InChI: InChI=1S/C16H25N3O3S/c1-11-14(23-12(2)17-11)8-19-7-13-6-18(4-5-22-3)9-16(13,10-19)15(20)21/h13H,4-10H2,1-3H3,(H,20,21)/t13-,16-/m1/s1
• InChIKey: KWWNTURJMBVWMC-CZUORRHYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.136653
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.6328235
• LogD (pH = 7.4): -2.9633512
• Log P: -2.602038
• Molar Refractivity: 89.3385 cm^3
• Polarizability: 34.729664 Å^3
• Polar Surface Area: 65.9 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: 0.77
• LOG S: -4.4
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 6