(3S,4S)-1-(2-{[(4-fluorophenyl)methyl]carbamoyl}ethyl)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 762604
• Molecular Formular: C18H25FN2O3
• Molecular Mass: 336.4011032
• Monoisotopic Mass: 336.18492089
• SMILES: [C@@H]1([C@@H](CN(C1)CCC(=O)NCc1ccc(F)cc1)C(C)C)C(=O)O
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCN1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• InChI: InChI=1S/C18H25FN2O3/c1-12(2)15-10-21(11-16(15)18(23)24)8-7-17(22)20-9-13-3-5-14(19)6-4-13/h3-6,12,15-16H,7-11H2,1-2H3,(H,20,22)(H,23,24)/t15-,16+/m0/s1
• InChIKey: NWEUBIMWXCUNIJ-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(2-{[(4-fluorophenyl)methyl]carbamoyl}ethyl)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-(2-{[(4-fluorophenyl)methyl]carbamoyl}ethyl)-4-isopropylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-{3-[(4-fluorobenzyl)amino]-3-oxopropyl}-4-isopropyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6136086
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.66527945
• LogD (pH = 7.4): -0.6610153
• Log P: -0.6609054
• Molar Refractivity: 89.5681 cm^3
• Polarizability: 34.63441 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.18
• LOG S: -3.52
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7