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

• ChemBase ID: 514661
• Molecular Formular: C16H17N3O3S
• Molecular Mass: 331.38948
• Monoisotopic Mass: 331.09906242
• SMILES: [C@@]12([C@H](CN(c3nc4c(s3)cccc4)C1)CN(C2)C(=O)C)C(=O)O
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)c1nc2c(s1)cccc2)C(=O)O
• InChI: InChI=1S/C16H17N3O3S/c1-10(20)18-6-11-7-19(9-16(11,8-18)14(21)22)15-17-12-4-2-3-5-13(12)23-15/h2-5,11H,6-9H2,1H3,(H,21,22)/t11-,16-/m0/s1
• InChIKey: AFAOFJXBRSYDPN-ZBEGNZNMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.6056957
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4343439
• LogD (pH = 7.4): -1.340326
• Log P: 1.3895271
• Molar Refractivity: 84.9714 cm^3
• Polarizability: 33.621376 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.06
• LOG S: -3.38
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 2