(2S,4S,5R)-2-ethyl-4-[ethyl(methyl)carbamoyl]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

• ChemBase ID: 759702
• Molecular Formular: C19H28N2O4
• Molecular Mass: 348.43662
• Monoisotopic Mass: 348.20490739
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)OC)C(=O)N(CC)C)(C(=O)O)CC)C
• Canonical SMILES: CCN(C(=O)[C@H]1C[C@@](N([C@H]1c1ccc(cc1)OC)C)(CC)C(=O)O)C
• InChI: InChI=1S/C19H28N2O4/c1-6-19(18(23)24)12-15(17(22)20(3)7-2)16(21(19)4)13-8-10-14(25-5)11-9-13/h8-11,15-16H,6-7,12H2,1-5H3,(H,23,24)/t15-,16-,19-/m0/s1
• InChIKey: GGYPKVASHKDFKW-BXWFABGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S,5R)-2-ethyl-4-[ethyl(methyl)carbamoyl]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S,5R)-2-ethyl-4-[ethyl(methyl)carbamoyl]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
• Synonyms: (2S*,4S*,5R*)-2-ethyl-4-{[ethyl(methyl)amino]carbonyl}-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4652075
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.48707145
• LogD (pH = 7.4): -0.48772654
• Log P: -0.48706767
• Molar Refractivity: 95.7924 cm^3
• Polarizability: 37.468662 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.04
• LOG S: -5.55
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6