N-[(3R,4S)-1-{[3-(hydroxymethyl)-4-(propan-2-yloxy)phenyl]methyl}-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 733761
• Molecular Formular: C20H32N2O3
• Molecular Mass: 348.47968
• Monoisotopic Mass: 348.24129289
• SMILES: N1(C[C@H](NC(=O)C)[C@H](C1)CCC)Cc1cc(c(OC(C)C)cc1)CO
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C)Cc1ccc(c(c1)CO)OC(C)C
• InChI: InChI=1S/C20H32N2O3/c1-5-6-17-11-22(12-19(17)21-15(4)24)10-16-7-8-20(25-14(2)3)18(9-16)13-23/h7-9,14,17,19,23H,5-6,10-13H2,1-4H3,(H,21,24)/t17-,19-/m0/s1
• InChIKey: CHTPEMVZQRFAKY-HKUYNNGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-{[3-(hydroxymethyl)-4-(propan-2-yloxy)phenyl]methyl}-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3R,4S)-1-{[3-(hydroxymethyl)-4-isopropoxyphenyl]methyl}-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-{(3R*,4S*)-1-[3-(hydroxymethyl)-4-isopropoxybenzyl]-4-propyl-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.615144
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.59099346
• LogD (pH = 7.4): 1.1820382
• Log P: 2.10153
• Molar Refractivity: 100.6258 cm^3
• Polarizability: 39.400757 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.81
• LOG S: -3.29
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 8