(2R)-N-{4-[ethyl(phenyl)carbamoyl]phenyl}-2-(methoxymethyl)pyrrolidine-1-carboxamide

• ChemBase ID: 327509
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: C(=O)(N1[C@@H](COC)CCC1)Nc1ccc(C(=O)N(c2ccccc2)CC)cc1
• Canonical SMILES: COC[C@H]1CCCN1C(=O)Nc1ccc(cc1)C(=O)N(c1ccccc1)CC
• InChI: InChI=1S/C22H27N3O3/c1-3-24(19-8-5-4-6-9-19)21(26)17-11-13-18(14-12-17)23-22(27)25-15-7-10-20(25)16-28-2/h4-6,8-9,11-14,20H,3,7,10,15-16H2,1-2H3,(H,23,27)/t20-/m1/s1
• InChIKey: BQWZPGDBDAXFNR-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-N-{4-[ethyl(phenyl)carbamoyl]phenyl}-2-(methoxymethyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (2R)-N-{4-[ethyl(phenyl)carbamoyl]phenyl}-2-(methoxymethyl)pyrrolidine-1-carboxamide
• Synonyms: (2R)-N-(4-{[ethyl(phenyl)amino]carbonyl}phenyl)-2-(methoxymethyl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.709846
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0561106
• LogD (pH = 7.4): 3.0561087
• Log P: 3.0561106
• Molar Refractivity: 111.0438 cm^3
• Polarizability: 41.802967 Å^3
• Polar Surface Area: 61.88 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: 2.05
• LOG S: -3.73
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6