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

• ChemBase ID: 706566
• Molecular Formular: C17H26N4O2S
• Molecular Mass: 350.47894
• Monoisotopic Mass: 350.17764709
• SMILES: [C@@]12([C@H](CN(c3sc(nn3)C(C)C)C1)CN(C2)C1CCCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)c1nnc(s1)C(C)C)C1CCCC1
• InChI: InChI=1S/C17H26N4O2S/c1-11(2)14-18-19-16(24-14)21-8-12-7-20(13-5-3-4-6-13)9-17(12,10-21)15(22)23/h11-13H,3-10H2,1-2H3,(H,22,23)/t12-,17-/m0/s1
• InChIKey: SDQKENIUKUNHGH-SJCJKPOMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6167257
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.2167335
• LogD (pH = 7.4): -0.21226764
• Log P: -0.21225968
• Molar Refractivity: 95.016 cm^3
• Polarizability: 35.824768 Å^3
• Polar Surface Area: 69.56 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: 2.15
• LOG S: -5.66
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4