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

• ChemBase ID: 578480
• Molecular Formular: C16H21N3O3S
• Molecular Mass: 335.42124
• Monoisotopic Mass: 335.13036255
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)CN(C2)Cc1nccs1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1nccs1)C(=O)O)C1CCC1
• InChI: InChI=1S/C16H21N3O3S/c20-14(11-2-1-3-11)19-7-12-6-18(8-13-17-4-5-23-13)9-16(12,10-19)15(21)22/h4-5,11-12H,1-3,6-10H2,(H,21,22)/t12-,16-/m0/s1
• InChIKey: RUMUPNGRVYPVMM-LRDDRELGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4376385
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3392625
• LogD (pH = 7.4): -2.4594405
• Log P: -2.3412375
• Molar Refractivity: 85.0771 cm^3
• Polarizability: 33.192318 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: 1.73
• LOG S: -3.12
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4