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

• ChemBase ID: 723239
• Molecular Formular: C13H20N4O3S
• Molecular Mass: 312.3879
• Monoisotopic Mass: 312.12561152
• SMILES: [C@]12([C@@H](CN(c3sc(nn3)C)C1)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)c1nnc(s1)C)C(=O)O
• InChI: InChI=1S/C13H20N4O3S/c1-9-14-15-12(21-9)17-6-10-5-16(3-4-20-2)7-13(10,8-17)11(18)19/h10H,3-8H2,1-2H3,(H,18,19)/t10-,13-/m1/s1
• InChIKey: JHSDYSNIRRBJNM-ZWNOBZJWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.398212
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.8569734
• LogD (pH = 7.4): -2.866415
• Log P: -2.8553724
• Molar Refractivity: 80.4449 cm^3
• Polarizability: 29.964203 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.48
• LOG S: -3.14
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 5