1-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(2-amino-1,3-thiazol-4-yl)propan-1-one

• ChemBase ID: 680992
• Molecular Formular: C12H18N4OS
• Molecular Mass: 266.36252
• Monoisotopic Mass: 266.12013222
• SMILES: N1(C(=O)CCc2nc(sc2)N)[C@H]2[C@@H](CC1)CNC2
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H]1CNC2)CCc1csc(n1)N
• InChI: InChI=1S/C12H18N4OS/c13-12-15-9(7-18-12)1-2-11(17)16-4-3-8-5-14-6-10(8)16/h7-8,10,14H,1-6H2,(H2,13,15)/t8-,10+/m0/s1
• InChIKey: FMVLLRPJLGSLSM-WCBMZHEXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(2-amino-1,3-thiazol-4-yl)propan-1-one
• IUPAC Traditional name: 1-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(2-amino-1,3-thiazol-4-yl)propan-1-one
• Synonyms: 4-{3-[(3aS,6aS)-hexahydropyrrolo[3,4-b]pyrrol-1(2H)-yl]-3-oxopropyl}-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.73421
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.6215541
• LogD (pH = 7.4): -3.17583
• Log P: -0.3264058
• Molar Refractivity: 70.5163 cm^3
• Polarizability: 27.125044 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.28
• LOG S: -2.21
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 3