N-[(4-acetamidophenyl)methyl]-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]acetamide

• ChemBase ID: 654717
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: N1([C@H](CN2CCCC2)CCC1)CC(=O)NCc1ccc(NC(=O)C)cc1
• Canonical SMILES: O=C(CN1CCC[C@H]1CN1CCCC1)NCc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C20H30N4O2/c1-16(25)22-18-8-6-17(7-9-18)13-21-20(26)15-24-12-4-5-19(24)14-23-10-2-3-11-23/h6-9,19H,2-5,10-15H2,1H3,(H,21,26)(H,22,25)/t19-/m0/s1
• InChIKey: WCTCGQZHVWFYFH-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-acetamidophenyl)methyl]-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]acetamide
• IUPAC Traditional name: N-[(4-acetamidophenyl)methyl]-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]acetamide
• Synonyms: N-[4-(acetylamino)benzyl]-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.323088
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5189993
• LogD (pH = 7.4): -1.1070023
• Log P: 0.9370762
• Molar Refractivity: 105.0385 cm^3
• Polarizability: 40.105995 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.11
• LOG S: -2.76
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 7