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

• ChemBase ID: 820672
• Molecular Formular: C17H25N3O2S
• Molecular Mass: 335.4643
• Monoisotopic Mass: 335.16674806
• SMILES: [C@@]12([C@H](CN(C1)C1CCCCC1)CN(C2)Cc1ncsc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)C1CCCCC1)Cc1ncsc1
• InChI: InChI=1S/C17H25N3O2S/c21-16(22)17-10-19(8-14-9-23-12-18-14)6-13(17)7-20(11-17)15-4-2-1-3-5-15/h9,12-13,15H,1-8,10-11H2,(H,21,22)/t13-,17-/m0/s1
• InChIKey: WWSNAKWDNHBQRC-GUYCJALGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9420469
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7824341
• LogD (pH = 7.4): -1.0452712
• Log P: -1.0208068
• Molar Refractivity: 89.9707 cm^3
• Polarizability: 35.282425 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