(2S,4S,5R)-4-(cyclopropylcarbamoyl)-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid

• ChemBase ID: 750260
• Molecular Formular: C18H23FN2O3
• Molecular Mass: 334.3852232
• Monoisotopic Mass: 334.16927083
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)F)C(=O)NC1CC1)(C(=O)O)CC)C
• Canonical SMILES: CC[C@]1(C[C@@H]([C@@H](N1C)c1ccc(cc1)F)C(=O)NC1CC1)C(=O)O
• InChI: InChI=1S/C18H23FN2O3/c1-3-18(17(23)24)10-14(16(22)20-13-8-9-13)15(21(18)2)11-4-6-12(19)7-5-11/h4-7,13-15H,3,8-10H2,1-2H3,(H,20,22)(H,23,24)/t14-,15-,18-/m0/s1
• InChIKey: LJMFEQWFOXFIKB-MPGHIAIKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S,5R)-4-(cyclopropylcarbamoyl)-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S,5R)-4-(cyclopropylcarbamoyl)-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid
• Synonyms: (2S*,4S*,5R*)-4-[(cyclopropylamino)carbonyl]-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5819663
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.30112222
• LogD (pH = 7.4): -0.3030003
• Log P: -0.30114555
• Molar Refractivity: 87.1115 cm^3
• Polarizability: 33.917618 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.71
• LOG S: -5.17
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5