2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)butanamide

• ChemBase ID: 432123
• Molecular Formular: C15H23N3O3S
• Molecular Mass: 325.42642
• Monoisotopic Mass: 325.14601261
• SMILES: N1(C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O)C(C(=O)Nc1nccs1)CC
• Canonical SMILES: CCC(C(=O)Nc1nccs1)N1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• InChI: InChI=1S/C15H23N3O3S/c1-2-11(14(21)17-15-16-3-4-22-15)18-7-9-5-12(19)13(20)6-10(9)8-18/h3-4,9-13,19-20H,2,5-8H2,1H3,(H,16,17,21)/t9-,10+,11?,12+,13-
• InChIKey: FZYNHEHIZQSZCA-DQMQTPEGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)butanamide
• IUPAC Traditional name: 2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]-N-(1,3-thiazol-2-yl)butanamide
• Synonyms: 2-[(3aR*,5R*,6S*,7aS*)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]-N-1,3-thiazol-2-ylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.57958
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.162754
• LogD (pH = 7.4): 0.3816671
• Log P: 0.6363165
• Molar Refractivity: 84.9646 cm^3
• Polarizability: 32.788326 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.78
• LOG S: -2.24
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 4