N-[(3S,4R)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 358111
• Molecular Formular: C18H23N3O3S
• Molecular Mass: 361.45852
• Monoisotopic Mass: 361.14601261
• SMILES: [C@H]1(c2oc(cc2)C)[C@@H](CN(C1)C(=O)CCc1c(ncs1)C)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)CCc1scnc1C
• InChI: InChI=1S/C18H23N3O3S/c1-11-4-5-16(24-11)14-8-21(9-15(14)20-13(3)22)18(23)7-6-17-12(2)19-10-25-17/h4-5,10,14-15H,6-9H2,1-3H3,(H,20,22)/t14-,15-/m1/s1
• InChIKey: NOSFOCIZSFNDLG-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.964349
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5664131
• LogD (pH = 7.4): 0.5667423
• Log P: 0.56674653
• Molar Refractivity: 95.1256 cm^3
• Polarizability: 36.411522 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: 1.34
• LOG S: -2.98
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 5