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

• ChemBase ID: 682038
• Molecular Formular: C19H27N3O3S
• Molecular Mass: 377.50098
• Monoisotopic Mass: 377.17731274
• SMILES: [C@@]12([C@H](CN(C1)C(=O)Cc1sc(nc1C)C)CN(C2)C1CCCC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O)Cc1sc(nc1C)C
• InChI: InChI=1S/C19H27N3O3S/c1-12-16(26-13(2)20-12)7-17(23)22-9-14-8-21(15-5-3-4-6-15)10-19(14,11-22)18(24)25/h14-15H,3-11H2,1-2H3,(H,24,25)/t14-,19-/m0/s1
• InChIKey: NVFTTWAZQORBRT-LIRRHRJNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.908974
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.832062
• LogD (pH = 7.4): -1.8223716
• Log P: -1.8224233
• Molar Refractivity: 99.0887 cm^3
• Polarizability: 38.522926 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: 2.15
• LOG S: -3.79
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4