N-[(3S,4R)-4-(4-methoxyphenyl)-1-[2-(thiophen-2-yl)acetyl]pyrrolidin-3-yl]acetamide

• ChemBase ID: 701870
• Molecular Formular: C19H22N2O3S
• Molecular Mass: 358.45458
• Monoisotopic Mass: 358.13511357
• SMILES: N1(C(=O)Cc2sccc2)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)Cc1cccs1
• InChI: InChI=1S/C19H22N2O3S/c1-13(22)20-18-12-21(19(23)10-16-4-3-9-25-16)11-17(18)14-5-7-15(24-2)8-6-14/h3-9,17-18H,10-12H2,1-2H3,(H,20,22)/t17-,18+/m0/s1
• InChIKey: QLYRDQHKOJZHBG-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(4-methoxyphenyl)-1-[2-(thiophen-2-yl)acetyl]pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-(4-methoxyphenyl)-1-[2-(thiophen-2-yl)acetyl]pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-4-(4-methoxyphenyl)-1-(2-thienylacetyl)-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.367339
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5898058
• LogD (pH = 7.4): 1.589806
• Log P: 1.589806
• Molar Refractivity: 96.8059 cm^3
• Polarizability: 37.52606 Å^3
• Polar Surface Area: 58.64 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: 2.12
• LOG S: -3.62
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5