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

• ChemBase ID: 329509
• Molecular Formular: C14H20N4O3S
• Molecular Mass: 324.3986
• Monoisotopic Mass: 324.12561152
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)Cc1ncsc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1cscn1)C(=O)O)N(C)C
• InChI: InChI=1S/C14H20N4O3S/c1-16(2)13(21)18-4-10-3-17(5-11-6-22-9-15-11)7-14(10,8-18)12(19)20/h6,9-10H,3-5,7-8H2,1-2H3,(H,19,20)/t10-,14-/m0/s1
• InChIKey: PENYFDIMJNUGFP-HZMBPMFUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4448662
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.4221952
• LogD (pH = 7.4): -3.5896652
• Log P: -3.4261732
• Molar Refractivity: 81.6978 cm^3
• Polarizability: 31.406837 Å^3
• Polar Surface Area: 76.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.23
• LOG S: -2.68
• Polar Surface Area: 76.98 Å^2
• Rotatable Bonds: 3