(3aS,6aS)-2-(1,3-benzothiazol-2-yl)-5-(ethanesulfonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 620262
• Molecular Formular: C16H19N3O4S2
• Molecular Mass: 381.46976
• Monoisotopic Mass: 381.0816981
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)CC)C1)CN(c1nc3c(s1)cccc3)C2)C(=O)O
• Canonical SMILES: CCS(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)c1nc2c(s1)cccc2)C(=O)O
• InChI: InChI=1S/C16H19N3O4S2/c1-2-25(22,23)19-8-11-7-18(9-16(11,10-19)14(20)21)15-17-12-5-3-4-6-13(12)24-15/h3-6,11H,2,7-10H2,1H3,(H,20,21)/t11-,16-/m0/s1
• InChIKey: YEXBJPYDUUFNKW-ZBEGNZNMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(1,3-benzothiazol-2-yl)-5-(ethanesulfonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(1,3-benzothiazol-2-yl)-5-(ethanesulfonyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(1,3-benzothiazol-2-yl)-5-(ethylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.370295
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.21979171
• LogD (pH = 7.4): -1.5283258
• Log P: 1.2451298
• Molar Refractivity: 93.4448 cm^3
• Polarizability: 37.76333 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1
• Log P: 1.87
• LOG S: -3.18