(2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 708045
• Molecular Formular: C18H23ClN2O4
• Molecular Mass: 366.83922
• Monoisotopic Mass: 366.13463491
• SMILES: N1([C@@](C[C@H](C(=O)N2CCOCC2)[C@@H]1c1ccc(cc1)Cl)(C(=O)O)C)C
• Canonical SMILES: Clc1ccc(cc1)[C@H]1[C@H](C[C@@](N1C)(C)C(=O)O)C(=O)N1CCOCC1
• InChI: InChI=1S/C18H23ClN2O4/c1-18(17(23)24)11-14(16(22)21-7-9-25-10-8-21)15(20(18)2)12-3-5-13(19)6-4-12/h3-6,14-15H,7-11H2,1-2H3,(H,23,24)/t14-,15-,18-/m0/s1
• InChIKey: OQSVSPFUTXSSRV-MPGHIAIKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid
• Synonyms: (2S*,4S*,5R*)-5-(4-chlorophenyl)-1,2-dimethyl-4-(morpholin-4-ylcarbonyl)pyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5102389
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8216783
• LogD (pH = 7.4): -0.8273835
• Log P: -0.8217077
• Molar Refractivity: 93.9359 cm^3
• Polarizability: 36.832447 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.08
• LOG S: -5.72
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 3