(3aS,6aS)-2-cyclobutanecarbonyl-5-(1,3-thiazol-4-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 492880
• Molecular Formular: C16H21N3O3S
• Molecular Mass: 335.42124
• Monoisotopic Mass: 335.13036255
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)CN(C2)Cc1ncsc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1ncsc1)C(=O)O)C1CCC1
• InChI: InChI=1S/C16H21N3O3S/c20-14(11-2-1-3-11)19-5-12-4-18(6-13-7-23-10-17-13)8-16(12,9-19)15(21)22/h7,10-12H,1-6,8-9H2,(H,21,22)/t12-,16-/m0/s1
• InChIKey: FLWJCGIKEYBAQN-LRDDRELGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.454836
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3129144
• LogD (pH = 7.4): -2.474109
• Log P: -2.3165545
• Molar Refractivity: 85.2279 cm^3
• Polarizability: 33.18982 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.24
• LOG S: -3.16
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4