(3aS,6aS)-2-(dimethylcarbamoyl)-5-[(5-methylthiophen-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 609908
• Molecular Formular: C16H23N3O3S
• Molecular Mass: 337.43712
• Monoisotopic Mass: 337.14601261
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)Cc1sc(cc1)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1ccc(s1)C)C(=O)O)N(C)C
• InChI: InChI=1S/C16H23N3O3S/c1-11-4-5-13(23-11)8-18-6-12-7-19(15(22)17(2)3)10-16(12,9-18)14(20)21/h4-5,12H,6-10H2,1-3H3,(H,20,21)/t12-,16-/m0/s1
• InChIKey: MJAFDOBXDCHEDX-LRDDRELGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(dimethylcarbamoyl)-5-[(5-methylthiophen-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(dimethylcarbamoyl)-5-[(5-methylthiophen-2-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[(dimethylamino)carbonyl]-5-[(5-methyl-2-thienyl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9619286
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6677927
• LogD (pH = 7.4): -1.6600668
• Log P: -1.6587881
• Molar Refractivity: 88.9578 cm^3
• Polarizability: 33.990154 Å^3
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.69
• LOG S: -3.1
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 3