2-[(3S,4R)-3-acetamido-4-(4-methoxyphenyl)pyrrolidin-1-yl]-N-(furan-2-ylmethyl)acetamide

• ChemBase ID: 445487
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: N1(C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)OC)CC(=O)NCc1occc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)CC(=O)NCc1ccco1
• InChI: InChI=1S/C20H25N3O4/c1-14(24)22-19-12-23(13-20(25)21-10-17-4-3-9-27-17)11-18(19)15-5-7-16(26-2)8-6-15/h3-9,18-19H,10-13H2,1-2H3,(H,21,25)(H,22,24)/t18-,19+/m0/s1
• InChIKey: YLOLJTPXEUYMEY-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S,4R)-3-acetamido-4-(4-methoxyphenyl)pyrrolidin-1-yl]-N-(furan-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-[(3S,4R)-3-acetamido-4-(4-methoxyphenyl)pyrrolidin-1-yl]-N-(furan-2-ylmethyl)acetamide
• Synonyms: 2-[(3S*,4R*)-3-(acetylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-N-(2-furylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.116107
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6973176
• LogD (pH = 7.4): 0.24923933
• Log P: 0.29512691
• Molar Refractivity: 100.7299 cm^3
• Polarizability: 39.10796 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.36
• LOG S: -3.07
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 7