(2S,4S)-N-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-propanamidopyrrolidine-2-carboxamide

• ChemBase ID: 721584
• Molecular Formular: C18H26FN3O3
• Molecular Mass: 351.4157432
• Monoisotopic Mass: 351.19581993
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CC)Cc1c(cc(cc1)OC)F
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1F)OC)NC(=O)CC
• InChI: InChI=1S/C18H26FN3O3/c1-4-17(23)21-13-8-16(18(24)20-5-2)22(11-13)10-12-6-7-14(25-3)9-15(12)19/h6-7,9,13,16H,4-5,8,10-11H2,1-3H3,(H,20,24)(H,21,23)/t13-,16-/m0/s1
• InChIKey: UIRBOYCPFUPZIN-BBRMVZONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-propanamidopyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-propanamidopyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-1-(2-fluoro-4-methoxybenzyl)-4-(propionylamino)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.361991
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5771482
• LogD (pH = 7.4): 1.0236881
• Log P: 1.0337547
• Molar Refractivity: 93.1648 cm^3
• Polarizability: 36.01608 Å^3
• Polar Surface Area: 70.67 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: 0.42
• LOG S: -2.12
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7