2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}acetamide

• ChemBase ID: 402608
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCc1cc(CN2CCCC2)ccc1)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCc1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C19H26N4O3/c1-21-16(18(25)22(2)19(21)26)11-17(24)20-12-14-6-5-7-15(10-14)13-23-8-3-4-9-23/h5-7,10,16H,3-4,8-9,11-13H2,1-2H3,(H,20,24)
• InChIKey: QQMDVBHOHYPDCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}acetamide
• Synonyms: 2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)-N-[3-(1-pyrrolidinylmethyl)benzyl]acetamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -2.9030285
• LogD (pH = 7.4): -1.456662
• Log P: 0.4124848
• Molar Refractivity: 98.784 cm^3
• Polarizability: 37.973747 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.18875
• H Acceptors: 4
• H Donor: 1

供应商提供(Chembridge)

• Log P: -0.83
• LOG S: -2.42
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1