2-(propan-2-yloxy)-N-[(3R,4S)-4-propyl-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 484504
• Molecular Formular: C15H25N3O2S
• Molecular Mass: 311.4429
• Monoisotopic Mass: 311.16674806
• SMILES: N1(c2nccs2)C[C@@H]([C@H](C1)CCC)NC(=O)COC(C)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)COC(C)C)c1nccs1
• InChI: InChI=1S/C15H25N3O2S/c1-4-5-12-8-18(15-16-6-7-21-15)9-13(12)17-14(19)10-20-11(2)3/h6-7,11-13H,4-5,8-10H2,1-3H3,(H,17,19)/t12-,13-/m0/s1
• InChIKey: MJGAFYGDGOGADO-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yloxy)-N-[(3R,4S)-4-propyl-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: 2-isopropoxy-N-[(3R,4S)-4-propyl-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]acetamide
• Synonyms: 2-isopropoxy-N-[(3R*,4S*)-4-propyl-1-(1,3-thiazol-2-yl)-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.067378
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3603628
• LogD (pH = 7.4): 2.3620973
• Log P: 2.3621194
• Molar Refractivity: 84.3677 cm^3
• Polarizability: 32.53732 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.41
• LOG S: -2.67
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7