N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide

• ChemBase ID: 469277
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: c12c(c(co1)CC(=O)N[C@@H]1C[C@H](N(C1)C)CO)c(cc(c2C)C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)Cc1coc2c1c(C)cc(c2C)C
• InChI: InChI=1S/C19H26N2O3/c1-11-5-12(2)18-14(10-24-19(18)13(11)3)6-17(23)20-15-7-16(9-22)21(4)8-15/h5,10,15-16,22H,6-9H2,1-4H3,(H,20,23)/t15-,16+/m1/s1
• InChIKey: XMWYTBURQODTCM-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide
• IUPAC Traditional name: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide
• Synonyms: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.976064
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4110402
• LogD (pH = 7.4): 1.3539565
• Log P: 2.0636265
• Molar Refractivity: 94.5974 cm^3
• Polarizability: 37.350224 Å^3
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.69
• LOG S: -3.91
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 4