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

• ChemBase ID: 678147
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC)c1ncccc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)c1ccccn1
• InChI: InChI=1S/C18H21N3O2/c1-13(22)20-17-12-21(18-5-3-4-10-19-18)11-16(17)14-6-8-15(23-2)9-7-14/h3-10,16-17H,11-12H2,1-2H3,(H,20,22)/t16-,17+/m0/s1
• InChIKey: HGOZZDCRUMIYKL-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 34.206947 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.369695
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0142599
• LogD (pH = 7.4): 1.8413485
• Log P: 1.8835957
• Molar Refractivity: 89.578 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 2.58
• LOG S: -3.67