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

• ChemBase ID: 748520
• Molecular Formular: C17H17N3O4S
• Molecular Mass: 359.39958
• Monoisotopic Mass: 359.09397704
• SMILES: [C@]12([C@H](C(=O)NC2)CN(C1)C(=O)CCc1nc2c(s1)cccc2)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CNC2=O)C(=O)O)CCc1nc2c(s1)cccc2
• InChI: InChI=1S/C17H17N3O4S/c21-14(6-5-13-19-11-3-1-2-4-12(11)25-13)20-7-10-15(22)18-8-17(10,9-20)16(23)24/h1-4,10H,5-9H2,(H,18,22)(H,23,24)/t10-,17+/m0/s1
• InChIKey: BWLNTOXWLQBBOT-DYZYQPBXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.338947
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1161302
• LogD (pH = 7.4): -2.8613873
• Log P: 0.07546384
• Molar Refractivity: 88.5244 cm^3
• Polarizability: 35.577827 Å^3
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.54
• LOG S: -2.28
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 4