N-[(3S,4R)-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 857008
• Molecular Formular: C23H28N2O2
• Molecular Mass: 364.48062
• Monoisotopic Mass: 364.21507815
• SMILES: [C@@H]1([C@@H](CN(C1)C/C=C/c1ccc(cc1)OC)c1ccc(cc1)C)NC(=O)C
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• InChI: InChI=1S/C23H28N2O2/c1-17-6-10-20(11-7-17)22-15-25(16-23(22)24-18(2)26)14-4-5-19-8-12-21(27-3)13-9-19/h4-13,22-23H,14-16H2,1-3H3,(H,24,26)/b5-4+/t22-,23+/m0/s1
• InChIKey: YQWZKSMDJKPIMY-QRSGAWJHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-4-(4-methylphenyl)-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.818637
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9245716
• LogD (pH = 7.4): 2.6952977
• Log P: 3.4635005
• Molar Refractivity: 110.8953 cm^3
• Polarizability: 42.640633 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.57
• LOG S: -4.91
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6