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

• ChemBase ID: 641028
• Molecular Formular: C17H25N3O2S
• Molecular Mass: 335.4643
• Monoisotopic Mass: 335.16674806
• SMILES: [C@]12([C@@H](CN(C1)C1CCCC1)CN(C2)Cc1nc(cs1)C)C(=O)O
• Canonical SMILES: Cc1csc(n1)CN1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O
• InChI: InChI=1S/C17H25N3O2S/c1-12-9-23-15(18-12)8-19-6-13-7-20(14-4-2-3-5-14)11-17(13,10-19)16(21)22/h9,13-14H,2-8,10-11H2,1H3,(H,21,22)/t13-,17-/m1/s1
• InChIKey: PRUODIHMBNHHFY-CXAGYDPISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.033242
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4862592
• LogD (pH = 7.4): -1.4071584
• Log P: -1.3436879
• Molar Refractivity: 89.8104 cm^3
• Polarizability: 35.202965 Å^3
• Polar Surface Area: 56.67 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: 3.35
• LOG S: -6.58
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4