N-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 627771
• Molecular Formular: C20H25N3O3S
• Molecular Mass: 387.4958
• Monoisotopic Mass: 387.16166268
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)NC(=O)C)c2ccc(cc2)OC)nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)C(=O)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• InChI: InChI=1S/C20H25N3O3S/c1-4-5-19-22-18(12-27-19)20(25)23-10-16(17(11-23)21-13(2)24)14-6-8-15(26-3)9-7-14/h6-9,12,16-17H,4-5,10-11H2,1-3H3,(H,21,24)/t16-,17+/m0/s1
• InChIKey: CNJXNOPORWIAEZ-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-4-(4-methoxyphenyl)-1-[(2-propyl-1,3-thiazol-4-yl)carbonyl]pyrrolidin-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.940378
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0095692
• LogD (pH = 7.4): 2.0095716
• Log P: 2.0095716
• Molar Refractivity: 104.3696 cm^3
• Polarizability: 40.06731 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.38
• LOG S: -3.2
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6