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

• ChemBase ID: 554302
• Molecular Formular: C19H28N2O5
• Molecular Mass: 364.43602
• Monoisotopic Mass: 364.19982201
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)OC)C(=O)NCCOC)(C(=O)O)CC)C
• Canonical SMILES: COCCNC(=O)[C@H]1C[C@@](N([C@H]1c1ccc(cc1)OC)C)(CC)C(=O)O
• InChI: InChI=1S/C19H28N2O5/c1-5-19(18(23)24)12-15(17(22)20-10-11-25-3)16(21(19)2)13-6-8-14(26-4)9-7-13/h6-9,15-16H,5,10-12H2,1-4H3,(H,20,22)(H,23,24)/t15-,16-,19-/m0/s1
• InChIKey: YPXCLRVDWQANMU-BXWFABGCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2362415
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1145881
• LogD (pH = 7.4): -1.1153107
• Log P: -1.1145952
• Molar Refractivity: 97.1906 cm^3
• Polarizability: 38.182854 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.36
• LOG S: -5.09
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 8