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

• ChemBase ID: 454884
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC)c1nccnc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)c1nccnc1
• InChI: InChI=1S/C17H20N4O2/c1-12(22)20-16-11-21(17-9-18-7-8-19-17)10-15(16)13-3-5-14(23-2)6-4-13/h3-9,15-16H,10-11H2,1-2H3,(H,20,22)/t15-,16+/m0/s1
• InChIKey: XAFFTMLDGNBNKS-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.082606
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6658148
• LogD (pH = 7.4): 0.6659219
• Log P: 0.6659233
• Molar Refractivity: 87.4211 cm^3
• Polarizability: 33.319878 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.01
• LOG S: -3.19
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4