2-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 461527
• Molecular Formular: C13H17N3OS
• Molecular Mass: 263.35858
• Monoisotopic Mass: 263.10923318
• SMILES: c1(nc(cs1)C(=O)N)N1C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)c1scc(n1)C(=O)N
• InChI: InChI=1S/C13H17N3OS/c1-8-2-3-9-5-16(6-10(9)4-8)13-15-11(7-18-13)12(14)17/h2,7,9-10H,3-6H2,1H3,(H2,14,17)/t9-,10+/m1/s1
• InChIKey: PXXRPNXHJJPPBP-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-1,3-thiazole-4-carboxamide
• Synonyms: 2-[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.217149
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.103416
• LogD (pH = 7.4): 2.1034174
• Log P: 2.1034172
• Molar Refractivity: 73.1573 cm^3
• Polarizability: 26.986942 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.12
• LOG S: -2.08
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 2