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

• ChemBase ID: 638556
• Molecular Formular: C17H25N3O2S
• Molecular Mass: 335.4643
• Monoisotopic Mass: 335.16674806
• SMILES: [C@@]12([C@H](CN(C1)C1CCCCC1)CN(C2)Cc1scnc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)C1CCCCC1)Cc1scnc1
• InChI: InChI=1S/C17H25N3O2S/c21-16(22)17-10-19(9-15-6-18-12-23-15)7-13(17)8-20(11-17)14-4-2-1-3-5-14/h6,12-14H,1-5,7-11H2,(H,21,22)/t13-,17-/m0/s1
• InChIKey: JBGAANGURAKXNS-GUYCJALGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9435866
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5358133
• LogD (pH = 7.4): -1.1325362
• Log P: -0.9728436
• Molar Refractivity: 90.277 cm^3
• Polarizability: 35.284187 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: 1.96
• LOG S: -5.39
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4