N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase ID: 507291
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N[C@@H]2[C@H](CN(C2)C)OCC)ccc1C
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1NC(=O)c1ccc(c(c1)N1CCNC1=O)C)C
• InChI: InChI=1S/C18H26N4O3/c1-4-25-16-11-21(3)10-14(16)20-17(23)13-6-5-12(2)15(9-13)22-8-7-19-18(22)24/h5-6,9,14,16H,4,7-8,10-11H2,1-3H3,(H,19,24)(H,20,23)/t14-,16-/m0/s1
• InChIKey: KZSULYRZPRSTLL-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC Traditional name: N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• Synonyms: N-[(3S*,4S*)-4-ethoxy-1-methyl-3-pyrrolidinyl]-4-methyl-3-(2-oxo-1-imidazolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.859053
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4217966
• LogD (pH = 7.4): 0.25003356
• Log P: 0.65785176
• Molar Refractivity: 95.8402 cm^3
• Polarizability: 36.456596 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.27
• LOG S: -2.81
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5