N-[(3S)-1-benzylpyrrolidin-3-yl]-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 820904
• Molecular Formular: C18H23N3OS
• Molecular Mass: 329.45972
• Monoisotopic Mass: 329.15618337
• SMILES: c1(nc(sc1)CCC)C(=O)N[C@@H]1CN(Cc2ccccc2)CC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N[C@H]1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C18H23N3OS/c1-2-6-17-20-16(13-23-17)18(22)19-15-9-10-21(12-15)11-14-7-4-3-5-8-14/h3-5,7-8,13,15H,2,6,9-12H2,1H3,(H,19,22)/t15-/m0/s1
• InChIKey: GMLXTMJVHQFUCU-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S)-1-benzylpyrrolidin-3-yl]-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[(3S)-1-benzylpyrrolidin-3-yl]-2-propyl-1,3-thiazole-4-carboxamide
• Synonyms: N-[(3S)-1-benzyl-3-pyrrolidinyl]-2-propyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.715435
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.722095
• LogD (pH = 7.4): 2.4644132
• Log P: 3.051694
• Molar Refractivity: 93.7364 cm^3
• Polarizability: 35.988293 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.26
• LOG S: -3.53
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6