(3aR,6aR)-2-cyclobutanecarbonyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 420903
• Molecular Formular: C15H20N4O3S
• Molecular Mass: 336.4093
• Monoisotopic Mass: 336.12561152
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)CN(c1sc(nn1)C)C2)C(=O)O
• Canonical SMILES: Cc1nnc(s1)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCC1)C(=O)O
• InChI: InChI=1S/C15H20N4O3S/c1-9-16-17-14(23-9)19-6-11-5-18(12(20)10-3-2-4-10)7-15(11,8-19)13(21)22/h10-11H,2-8H2,1H3,(H,21,22)/t11-,15-/m1/s1
• InChIKey: ADWCQIFTPFMQQW-IAQYHMDHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -2.6061678
• Log P: 0.37177685
• Molar Refractivity: 85.6728 cm^3
• Polarizability: 31.93317 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.2802305
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.87218875

供应商提供(Chembridge)

• Log P: 0.12
• LOG S: -3.07
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1