4-(3-hydroxy-3-methylbutyl)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide

• ChemBase ID: 727161
• Molecular Formular: C18H28N2O3
• Molecular Mass: 320.42652
• Monoisotopic Mass: 320.20999277
• SMILES: N1([C@@H](C[C@@H](NC(=O)c2ccc(cc2)CCC(O)(C)C)C1)CO)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C18H28N2O3/c1-18(2,23)9-8-13-4-6-14(7-5-13)17(22)19-15-10-16(12-21)20(3)11-15/h4-7,15-16,21,23H,8-12H2,1-3H3,(H,19,22)/t15-,16+/m1/s1
• InChIKey: OKJFMWYJYGPJAP-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-hydroxy-3-methylbutyl)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide
• IUPAC Traditional name: 4-(3-hydroxy-3-methylbutyl)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide
• Synonyms: 4-(3-hydroxy-3-methylbutyl)-N-[(3R,5S)-5-(hydroxymethyl)-1-methyl-3-pyrrolidinyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.763604
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.3219974
• LogD (pH = 7.4): 0.4278199
• Log P: 1.0471054
• Molar Refractivity: 91.8102 cm^3
• Polarizability: 35.376514 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.04
• LOG S: -2.42
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 6