N-[(3S)-1-benzylpyrrolidin-3-yl]-2-(dimethyl-1,3-thiazol-5-yl)acetamide

• ChemBase ID: 682779
• Molecular Formular: C18H23N3OS
• Molecular Mass: 329.45972
• Monoisotopic Mass: 329.15618337
• SMILES: c1(sc(nc1C)C)CC(=O)N[C@@H]1CN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(Cc1sc(nc1C)C)N[C@H]1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C18H23N3OS/c1-13-17(23-14(2)19-13)10-18(22)20-16-8-9-21(12-16)11-15-6-4-3-5-7-15/h3-7,16H,8-12H2,1-2H3,(H,20,22)/t16-/m0/s1
• InChIKey: JVXHYRFAPRNQAI-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S)-1-benzylpyrrolidin-3-yl]-2-(dimethyl-1,3-thiazol-5-yl)acetamide
• IUPAC Traditional name: N-[(3S)-1-benzylpyrrolidin-3-yl]-2-(dimethyl-1,3-thiazol-5-yl)acetamide
• Synonyms: N-[(3S)-1-benzylpyrrolidin-3-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.427196
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8912597
• LogD (pH = 7.4): 0.88442147
• Log P: 1.7647141
• Molar Refractivity: 93.3075 cm^3
• Polarizability: 36.106033 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.57
• LOG S: -2.94
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5