(2S,4S)-4-{[(3-fluorophenyl)methyl]amino}-N-(2-methoxyethyl)-1-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 578911
• Molecular Formular: C18H28FN3O2
• Molecular Mass: 337.4322232
• Monoisotopic Mass: 337.21655537
• SMILES: N1([C@H](C(=O)NCCOC)C[C@@H](C1)NCc1cc(F)ccc1)C(C)C
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1C(C)C)NCc1cccc(c1)F
• InChI: InChI=1S/C18H28FN3O2/c1-13(2)22-12-16(10-17(22)18(23)20-7-8-24-3)21-11-14-5-4-6-15(19)9-14/h4-6,9,13,16-17,21H,7-8,10-12H2,1-3H3,(H,20,23)/t16-,17-/m0/s1
• InChIKey: JSNWUTKYTUFBPF-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-{[(3-fluorophenyl)methyl]amino}-N-(2-methoxyethyl)-1-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-{[(3-fluorophenyl)methyl]amino}-1-isopropyl-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-[(3-fluorobenzyl)amino]-1-isopropyl-N-(2-methoxyethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.87684
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7469809
• LogD (pH = 7.4): -0.14073195
• Log P: 1.4742235
• Molar Refractivity: 92.8678 cm^3
• Polarizability: 36.308907 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.27
• LOG S: -1.5
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6