(2S,4S,5R)-2-ethyl-4-[(3-hydroxypropyl)carbamoyl]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

• ChemBase ID: 623539
• Molecular Formular: C19H28N2O5
• Molecular Mass: 364.43602
• Monoisotopic Mass: 364.19982201
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)OC)C(=O)NCCCO)(C(=O)O)CC)C
• Canonical SMILES: OCCCNC(=O)[C@H]1C[C@@](N([C@H]1c1ccc(cc1)OC)C)(CC)C(=O)O
• InChI: InChI=1S/C19H28N2O5/c1-4-19(18(24)25)12-15(17(23)20-10-5-11-22)16(21(19)2)13-6-8-14(26-3)9-7-13/h6-9,15-16,22H,4-5,10-12H2,1-3H3,(H,20,23)(H,24,25)/t15-,16-,19-/m0/s1
• InChIKey: NJZSJLNOXCVGHO-BXWFABGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S,5R)-2-ethyl-4-[(3-hydroxypropyl)carbamoyl]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S,5R)-2-ethyl-4-[(3-hydroxypropyl)carbamoyl]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
• Synonyms: (2S*,4S*,5R*)-2-ethyl-4-{[(3-hydroxypropyl)amino]carbonyl}-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.324309
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.6977307
• LogD (pH = 7.4): -1.6984489
• Log P: -1.6977346
• Molar Refractivity: 97.3048 cm^3
• Polarizability: 38.112267 Å^3
• Polar Surface Area: 99.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.94
• LOG S: -4.73
• Polar Surface Area: 99.1 Å^2
• Rotatable Bonds: 8