N-[(3S,4R)-1-(1-phenylcyclopentanecarbonyl)-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 313690
• Molecular Formular: C21H30N2O2
• Molecular Mass: 342.4751
• Monoisotopic Mass: 342.23072821
• SMILES: N1(C(=O)C2(c3ccccc3)CCCC2)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)C1(CCCC1)c1ccccc1
• InChI: InChI=1S/C21H30N2O2/c1-3-9-17-14-23(15-19(17)22-16(2)24)20(25)21(12-7-8-13-21)18-10-5-4-6-11-18/h4-6,10-11,17,19H,3,7-9,12-15H2,1-2H3,(H,22,24)/t17-,19-/m1/s1
• InChIKey: LGXWLOKUMADARL-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(1-phenylcyclopentanecarbonyl)-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-(1-phenylcyclopentanecarbonyl)-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-1-[(1-phenylcyclopentyl)carbonyl]-4-propyl-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.91741
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1143408
• LogD (pH = 7.4): 3.1143413
• Log P: 3.1143413
• Molar Refractivity: 99.0351 cm^3
• Polarizability: 38.908566 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.23
• LOG S: -4.46
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5