(3aR,7aS)-2-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 599177
• Molecular Formular: C17H23N3OS
• Molecular Mass: 317.44902
• Monoisotopic Mass: 317.15618337
• SMILES: c1(C(=O)N2C[C@H]3[C@@H](C2)CC=CC3)sc(nc1)CN1CCCC1
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C17H23N3OS/c21-17(20-10-13-5-1-2-6-14(13)11-20)15-9-18-16(22-15)12-19-7-3-4-8-19/h1-2,9,13-14H,3-8,10-12H2/t13-,14+
• InChIKey: GKZAQFPVYMPAFP-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: (3aR*,7aS*)-2-{[2-(1-pyrrolidinylmethyl)-1,3-thiazol-5-yl]carbonyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.629025
• LogD (pH = 7.4): 1.6289573
• Log P: 1.682064
• Molar Refractivity: 90.3336 cm^3
• Polarizability: 34.000725 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.71
• LOG S: -2.98
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3