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

• ChemBase ID: 736050
• Molecular Formular: C17H25N3O2S
• Molecular Mass: 335.4643
• Monoisotopic Mass: 335.16674806
• SMILES: [C@@]12([C@H](CN(C1)C1CCCCC1)CN(C2)Cc1nccs1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)C1CCCCC1)Cc1nccs1
• InChI: InChI=1S/C17H25N3O2S/c21-16(22)17-11-19(10-15-18-6-7-23-15)8-13(17)9-20(12-17)14-4-2-1-3-5-14/h6-7,13-14H,1-5,8-12H2,(H,21,22)/t13-,17-/m0/s1
• InChIKey: ZOHPXAUKUIPGLH-GUYCJALGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9252048
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9229823
• LogD (pH = 7.4): -1.0641003
• Log P: -1.0294254
• Molar Refractivity: 89.8199 cm^3
• Polarizability: 35.284985 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: 3.45
• LOG S: -6.66
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4