N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 643240
• Molecular Formular: C18H23N3O3S
• Molecular Mass: 361.45852
• Monoisotopic Mass: 361.14601261
• SMILES: c1(C(=O)N2C[C@@H](c3oc(cc3)C)[C@@H](C2)NC(=O)C)nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)C(=O)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(o1)C
• InChI: InChI=1S/C18H23N3O3S/c1-4-5-17-20-15(10-25-17)18(23)21-8-13(14(9-21)19-12(3)22)16-7-6-11(2)24-16/h6-7,10,13-14H,4-5,8-9H2,1-3H3,(H,19,22)/t13-,14-/m1/s1
• InChIKey: PFUFLGVFCGEACY-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-4-(5-methyl-2-furyl)-1-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.669492
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5322202
• LogD (pH = 7.4): 1.5322224
• Log P: 1.5322224
• Molar Refractivity: 95.2402 cm^3
• Polarizability: 36.22001 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.09
• LOG S: -2.77
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 5