(2S,4S,5R)-5-(3-chlorophenyl)-4-[(2-methoxyethyl)carbamoyl]-1-methylpyrrolidine-2-carboxylic acid

• ChemBase ID: 740569
• Molecular Formular: C16H21ClN2O4
• Molecular Mass: 340.80194
• Monoisotopic Mass: 340.11898484
• SMILES: N1([C@H]([C@H](C[C@H]1C(=O)O)C(=O)NCCOC)c1cc(Cl)ccc1)C
• Canonical SMILES: COCCNC(=O)[C@H]1C[C@H](N([C@H]1c1cccc(c1)Cl)C)C(=O)O
• InChI: InChI=1S/C16H21ClN2O4/c1-19-13(16(21)22)9-12(15(20)18-6-7-23-2)14(19)10-4-3-5-11(17)8-10/h3-5,8,12-14H,6-7,9H2,1-2H3,(H,18,20)(H,21,22)/t12-,13-,14-/m0/s1
• InChIKey: VOAQRWAFCNQTNP-IHRRRGAJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3467443
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3062916
• LogD (pH = 7.4): -1.3155271
• Log P: -1.3062645
• Molar Refractivity: 86.2949 cm^3
• Polarizability: 33.886513 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.97
• LOG S: -4.58
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6