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

• ChemBase ID: 772557
• Molecular Formular: C18H28N4O2S
• Molecular Mass: 364.50552
• Monoisotopic Mass: 364.19329716
• SMILES: [C@]12([C@@H](CN(C1)C1CCCC1)CN(C2)Cc1sc(nc1)N(C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)C1CCCC1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C18H28N4O2S/c1-20(2)17-19-7-15(25-17)10-21-8-13-9-22(14-5-3-4-6-14)12-18(13,11-21)16(23)24/h7,13-14H,3-6,8-12H2,1-2H3,(H,23,24)/t13-,18-/m1/s1
• InChIKey: UPJGLPSEMCXLFA-FZKQIMNGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8753085
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.3723924
• LogD (pH = 7.4): -0.8539495
• Log P: -0.62708247
• Molar Refractivity: 99.5779 cm^3
• Polarizability: 38.26454 Å^3
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.5
• LOG S: -5.21
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 5