(3S,4R)-3-(dimethylamino)-N-(2-ethoxyphenyl)-4-(4-methylphenyl)pyrrolidine-1-carboxamide

• ChemBase ID: 659357
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: N1(C(=O)Nc2c(OCC)cccc2)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: CCOc1ccccc1NC(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• InChI: InChI=1S/C22H29N3O2/c1-5-27-21-9-7-6-8-19(21)23-22(26)25-14-18(20(15-25)24(3)4)17-12-10-16(2)11-13-17/h6-13,18,20H,5,14-15H2,1-4H3,(H,23,26)/t18-,20+/m0/s1
• InChIKey: XTGJSDNEBKSSSD-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-(dimethylamino)-N-(2-ethoxyphenyl)-4-(4-methylphenyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (3S,4R)-3-(dimethylamino)-N-(2-ethoxyphenyl)-4-(4-methylphenyl)pyrrolidine-1-carboxamide
• Synonyms: (3S*,4R*)-3-(dimethylamino)-N-(2-ethoxyphenyl)-4-(4-methylphenyl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.869883
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.70851403
• LogD (pH = 7.4): 2.4521518
• Log P: 3.6172948
• Molar Refractivity: 110.7412 cm^3
• Polarizability: 42.073452 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.19
• LOG S: -4.6
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5