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

• ChemBase ID: 497242
• Molecular Formular: C17H22F2N2O4
• Molecular Mass: 356.3643864
• Monoisotopic Mass: 356.15476363
• SMILES: [C@H]1([C@@H](N([C@@H](C1)C(=O)O)C)c1c(c(F)ccc1)F)C(=O)N(CCOC)C
• Canonical SMILES: CN(C(=O)[C@H]1C[C@H](N([C@H]1c1cccc(c1F)F)C)C(=O)O)CCOC
• InChI: InChI=1S/C17H22F2N2O4/c1-20(7-8-25-3)16(22)11-9-13(17(23)24)21(2)15(11)10-5-4-6-12(18)14(10)19/h4-6,11,13,15H,7-9H2,1-3H3,(H,23,24)/t11-,13-,15-/m0/s1
• InChIKey: STWAMAQHNGAOTQ-WHOFXGATSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3017162
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3965101
• LogD (pH = 7.4): -1.4314215
• Log P: -1.3962374
• Molar Refractivity: 86.8196 cm^3
• Polarizability: 33.299194 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.84
• LOG S: -4.59
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6