N-[(3S,4R)-1-[(2,4-diethoxy-3-methylphenyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 727416
• Molecular Formular: C21H34N2O3
• Molecular Mass: 362.50626
• Monoisotopic Mass: 362.25694296
• SMILES: N1(Cc2c(c(c(cc2)OCC)C)OCC)C[C@H]([C@H](NC(=O)C)C1)C(C)C
• Canonical SMILES: CCOc1c(ccc(c1C)OCC)CN1C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• InChI: InChI=1S/C21H34N2O3/c1-7-25-20-10-9-17(21(15(20)5)26-8-2)11-23-12-18(14(3)4)19(13-23)22-16(6)24/h9-10,14,18-19H,7-8,11-13H2,1-6H3,(H,22,24)/t18-,19+/m0/s1
• InChIKey: KTNPIPXNXUZSIY-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[(2,4-diethoxy-3-methylphenyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-[(2,4-diethoxy-3-methylphenyl)methyl]-4-isopropylpyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-(2,4-diethoxy-3-methylbenzyl)-4-isopropyl-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.583018
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3662781
• LogD (pH = 7.4): 2.1404083
• Log P: 3.0073133
• Molar Refractivity: 105.5917 cm^3
• Polarizability: 41.23033 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.25
• LOG S: -4.62
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8