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

• ChemBase ID: 682029
• Molecular Formular: C18H26N2O5
• Molecular Mass: 350.40944
• Monoisotopic Mass: 350.18417194
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)OC)C(=O)NCCO)(C(=O)O)CC)C
• Canonical SMILES: CC[C@]1(C[C@@H]([C@@H](N1C)c1ccc(cc1)OC)C(=O)NCCO)C(=O)O
• InChI: InChI=1S/C18H26N2O5/c1-4-18(17(23)24)11-14(16(22)19-9-10-21)15(20(18)2)12-5-7-13(25-3)8-6-12/h5-8,14-15,21H,4,9-11H2,1-3H3,(H,19,22)(H,23,24)/t14-,15-,18-/m0/s1
• InChIKey: KAYOWCZKQBADLY-MPGHIAIKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3161384
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.7576926
• LogD (pH = 7.4): -1.7584113
• Log P: -1.757697
• Molar Refractivity: 92.4394 cm^3
• Polarizability: 36.278263 Å^3
• Polar Surface Area: 99.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.63
• LOG S: -4.36
• Polar Surface Area: 99.1 Å^2
• Rotatable Bonds: 7