N-({1-[(4,5-dimethylthiophen-2-yl)methyl]pyrrolidin-3-yl}methyl)-2-acetamidoacetamide

• ChemBase ID: 519494
• Molecular Formular: C16H25N3O2S
• Molecular Mass: 323.4536
• Monoisotopic Mass: 323.16674806
• SMILES: s1c(cc(c1C)C)CN1CC(CNC(=O)CNC(=O)C)CC1
• Canonical SMILES: O=C(CNC(=O)C)NCC1CCN(C1)Cc1sc(c(c1)C)C
• InChI: InChI=1S/C16H25N3O2S/c1-11-6-15(22-12(11)2)10-19-5-4-14(9-19)7-18-16(21)8-17-13(3)20/h6,14H,4-5,7-10H2,1-3H3,(H,17,20)(H,18,21)
• InChIKey: RCCOAHDRVKCJQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(4,5-dimethylthiophen-2-yl)methyl]pyrrolidin-3-yl}methyl)-2-acetamidoacetamide
• IUPAC Traditional name: N-({1-[(4,5-dimethylthiophen-2-yl)methyl]pyrrolidin-3-yl}methyl)-2-acetamidoacetamide
• Synonyms: N~2~-acetyl-N~1~-({1-[(4,5-dimethyl-2-thienyl)methyl]pyrrolidin-3-yl}methyl)glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.31553
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3748434
• LogD (pH = 7.4): -0.98411494
• Log P: 0.9691361
• Molar Refractivity: 89.3354 cm^3
• Polarizability: 34.148132 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.92
• LOG S: -2.34
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6