(2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-{[(1r,4r)-4-hydroxycyclohexyl]carbamoyl}pyrrolidine-2-carboxylic acid

• ChemBase ID: 348561
• Molecular Formular: C19H24F2N2O4
• Molecular Mass: 382.4016664
• Monoisotopic Mass: 382.1704137
• SMILES: [C@H]1([C@@H](N([C@@H](C1)C(=O)O)C)c1c(c(F)ccc1)F)C(=O)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)[C@H]1C[C@H](N([C@H]1c1cccc(c1F)F)C)C(=O)O
• InChI: InChI=1S/C19H24F2N2O4/c1-23-15(19(26)27)9-13(17(23)12-3-2-4-14(20)16(12)21)18(25)22-10-5-7-11(24)8-6-10/h2-4,10-11,13,15,17,24H,5-9H2,1H3,(H,22,25)(H,26,27)/t10-,11-,13-,15-,17-/m0/s1
• InChIKey: BMKFODOQTYTWPQ-TXQGJJMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-{[(1r,4r)-4-hydroxycyclohexyl]carbamoyl}pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-{[(1r,4r)-4-hydroxycyclohexyl]carbamoyl}pyrrolidine-2-carboxylic acid
• Synonyms: (2S*,4S*,5R*)-5-(2,3-difluorophenyl)-4-{[(trans-4-hydroxycyclohexyl)amino]carbonyl}-1-methylpyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4618537
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1545563
• LogD (pH = 7.4): -1.1993573
• Log P: -1.1542078
• Molar Refractivity: 93.5631 cm^3
• Polarizability: 36.16712 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.59
• LOG S: -4.56
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 4