1-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-3-(2-amino-1,3-thiazol-4-yl)propan-1-one

• ChemBase ID: 654730
• Molecular Formular: C14H19N3OS
• Molecular Mass: 277.38516
• Monoisotopic Mass: 277.12488324
• SMILES: N1(C(=O)CCc2nc(sc2)N)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CC=CC2)CCc1csc(n1)N
• InChI: InChI=1S/C14H19N3OS/c15-14-16-12(9-19-14)5-6-13(18)17-7-10-3-1-2-4-11(10)8-17/h1-2,9-11H,3-8H2,(H2,15,16)/t10-,11+
• InChIKey: IZKVNHOWRKAGMG-PHIMTYICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-3-(2-amino-1,3-thiazol-4-yl)propan-1-one
• IUPAC Traditional name: 1-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3-(2-amino-1,3-thiazol-4-yl)propan-1-one
• Synonyms: 4-{3-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]-3-oxopropyl}-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.73421
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2221185
• LogD (pH = 7.4): 1.2824088
• Log P: 1.2832379
• Molar Refractivity: 77.5411 cm^3
• Polarizability: 29.016966 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.82
• LOG S: -2.78
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 3