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

• ChemBase ID: 437177
• Molecular Formular: C17H25N3O3S
• Molecular Mass: 351.4637
• Monoisotopic Mass: 351.16166268
• SMILES: [C@@]12([C@H](CN(C1)C(=O)Cc1scnc1)CN(C2)CCCCC)C(=O)O
• Canonical SMILES: CCCCCN1C[C@@H]2[C@](C1)(CN(C2)C(=O)Cc1scnc1)C(=O)O
• InChI: InChI=1S/C17H25N3O3S/c1-2-3-4-5-19-8-13-9-20(11-17(13,10-19)16(22)23)15(21)6-14-7-18-12-24-14/h7,12-13H,2-6,8-11H2,1H3,(H,22,23)/t13-,17-/m0/s1
• InChIKey: KBIMBUYKDIUPDJ-GUYCJALGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7059493
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6672157
• LogD (pH = 7.4): -1.6633024
• Log P: -1.6630107
• Molar Refractivity: 92.1179 cm^3
• Polarizability: 35.73476 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.66
• LOG S: -3.18
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 7