(2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-[(pyridin-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 731554
• Molecular Formular: C22H27N3O4
• Molecular Mass: 397.46748
• Monoisotopic Mass: 397.20015636
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)OC)C(=O)NCc1ccncc1)(C(=O)O)CC)C
• Canonical SMILES: CC[C@]1(C[C@@H]([C@@H](N1C)c1ccc(cc1)OC)C(=O)NCc1ccncc1)C(=O)O
• InChI: InChI=1S/C22H27N3O4/c1-4-22(21(27)28)13-18(20(26)24-14-15-9-11-23-12-10-15)19(25(22)2)16-5-7-17(29-3)8-6-16/h5-12,18-19H,4,13-14H2,1-3H3,(H,24,26)(H,27,28)/t18-,19-,22-/m0/s1
• InChIKey: WKPMNHMHVHDZER-IPJJNNNSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1439792
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.6648884
• LogD (pH = 7.4): -0.56296676
• Log P: -0.56406665
• Molar Refractivity: 108.6028 cm^3
• Polarizability: 42.47595 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.51
• LOG S: -4.16
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 7