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

• ChemBase ID: 552921
• Molecular Formular: C15H22N4O2S
• Molecular Mass: 322.42578
• Monoisotopic Mass: 322.14634696
• SMILES: [C@@]12([C@H](CN(c3sc(nn3)C)C1)CN(C2)C1CCCC1)C(=O)O
• Canonical SMILES: Cc1nnc(s1)N1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O
• InChI: InChI=1S/C15H22N4O2S/c1-10-16-17-14(22-10)19-7-11-6-18(12-4-2-3-5-12)8-15(11,9-19)13(20)21/h11-12H,2-9H2,1H3,(H,20,21)/t11-,15-/m0/s1
• InChIKey: PALLWVAFCJTYFD-NHYWBVRUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.510254
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4592634
• LogD (pH = 7.4): -1.4557894
• Log P: -1.4557654
• Molar Refractivity: 85.8146 cm^3
• Polarizability: 32.164158 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.28
• LOG S: -4.71
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3