4-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-2-benzyl-1,3-thiazole

• ChemBase ID: 512315
• Molecular Formular: C18H21N3OS
• Molecular Mass: 327.44384
• Monoisotopic Mass: 327.14053331
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)N1C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)C(=O)c1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H21N3OS/c1-20-8-7-14-10-21(11-16(14)20)18(22)15-12-23-17(19-15)9-13-5-3-2-4-6-13/h2-6,12,14,16H,7-11H2,1H3/t14-,16+/m0/s1
• InChIKey: KVLQQYQUVJCJPT-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-2-benzyl-1,3-thiazole
• IUPAC Traditional name: 4-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-2-benzyl-1,3-thiazole
• Synonyms: (3aS,6aS)-5-[(2-benzyl-1,3-thiazol-4-yl)carbonyl]-1-methyloctahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.36845106
• LogD (pH = 7.4): 1.4054893
• Log P: 2.245923
• Molar Refractivity: 92.1993 cm^3
• Polarizability: 35.263683 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.05
• LOG S: -2.48
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3