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

• ChemBase ID: 315982
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: [C@@H]1([C@@H](CN(C1)CCCc1cnccc1)c1ccc(cc1)OC)NC(=O)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)CCCc1cccnc1
• InChI: InChI=1S/C21H27N3O2/c1-16(25)23-21-15-24(12-4-6-17-5-3-11-22-13-17)14-20(21)18-7-9-19(26-2)10-8-18/h3,5,7-11,13,20-21H,4,6,12,14-15H2,1-2H3,(H,23,25)/t20-,21+/m0/s1
• InChIKey: VBFNJPHDAPCVCP-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.474029
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.319416
• LogD (pH = 7.4): 0.52997017
• Log P: 1.855721
• Molar Refractivity: 102.7346 cm^3
• Polarizability: 40.045895 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.08
• LOG S: -2.25
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7