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

• ChemBase ID: 528100
• Molecular Formular: C15H23N3O4S2
• Molecular Mass: 373.49082
• Monoisotopic Mass: 373.11299823
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)CC)C1)CN(C2)Cc1nc(c(s1)C)C)C(=O)O
• Canonical SMILES: CCS(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)Cc1sc(c(n1)C)C)C(=O)O
• InChI: InChI=1S/C15H23N3O4S2/c1-4-24(21,22)18-6-12-5-17(8-15(12,9-18)14(19)20)7-13-16-10(2)11(3)23-13/h12H,4-9H2,1-3H3,(H,19,20)/t12-,15-/m0/s1
• InChIKey: XANKIDRGTDPJLM-WFASDCNBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4352176
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.782532
• LogD (pH = 7.4): -2.9078689
• Log P: -2.784729
• Molar Refractivity: 91.1981 cm^3
• Polarizability: 36.0754 Å^3
• Polar Surface Area: 90.81 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: 2.35
• LOG S: -6.0
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 4