N'-(3-ethylphenyl)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]butanediamide

• ChemBase ID: 650295
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: N1([C@@H](C[C@H](C1)NC(=O)CCC(=O)Nc1cc(ccc1)CC)CO)C
• Canonical SMILES: CCc1cccc(c1)NC(=O)CCC(=O)N[C@H]1CN([C@@H](C1)CO)C
• InChI: InChI=1S/C18H27N3O3/c1-3-13-5-4-6-14(9-13)19-17(23)7-8-18(24)20-15-10-16(12-22)21(2)11-15/h4-6,9,15-16,22H,3,7-8,10-12H2,1-2H3,(H,19,23)(H,20,24)/t15-,16+/m1/s1
• InChIKey: GCNBWUFRSLFXKN-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(3-ethylphenyl)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]butanediamide
• IUPAC Traditional name: N'-(3-ethylphenyl)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]succinamide
• Synonyms: N-(3-ethylphenyl)-N'-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.118836
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7675865
• LogD (pH = 7.4): 0.0012912144
• Log P: 0.74705386
• Molar Refractivity: 94.7236 cm^3
• Polarizability: 36.177807 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.47
• LOG S: -2.88
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 7