N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-[2-(phenylsulfanyl)acetyl]pyrrolidin-3-yl]acetamide

• ChemBase ID: 792937
• Molecular Formular: C19H22N2O3S
• Molecular Mass: 358.45458
• Monoisotopic Mass: 358.13511357
• SMILES: [C@H]1(c2oc(cc2)C)[C@@H](CN(C1)C(=O)CSc1ccccc1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)CSc1ccccc1
• InChI: InChI=1S/C19H22N2O3S/c1-13-8-9-18(24-13)16-10-21(11-17(16)20-14(2)22)19(23)12-25-15-6-4-3-5-7-15/h3-9,16-17H,10-12H2,1-2H3,(H,20,22)/t16-,17-/m1/s1
• InChIKey: MDPVVIKVVVIMES-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1414585
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3566936
• LogD (pH = 7.4): 1.3566937
• Log P: 1.3566937
• Molar Refractivity: 98.4701 cm^3
• Polarizability: 38.02511 Å^3
• Polar Surface Area: 62.55 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: 2.62
• LOG S: -4.05
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 5