(2S,4S)-4-(3,4-difluorobenzamido)-N-ethyl-1-(1H-imidazol-4-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 446350
• Molecular Formular: C18H21F2N5O2
• Molecular Mass: 377.3884464
• Monoisotopic Mass: 377.16633138
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cc(c(cc2)F)F)C1)Cc1nc[nH]c1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1c[nH]cn1)NC(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C18H21F2N5O2/c1-2-22-18(27)16-6-12(8-25(16)9-13-7-21-10-23-13)24-17(26)11-3-4-14(19)15(20)5-11/h3-5,7,10,12,16H,2,6,8-9H2,1H3,(H,21,23)(H,22,27)(H,24,26)/t12-,16-/m0/s1
• InChIKey: YCEVALADLWDEIK-LRDDRELGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-(3,4-difluorobenzamido)-N-ethyl-1-(1H-imidazol-4-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-(3,4-difluorobenzamido)-N-ethyl-1-(1H-imidazol-4-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-[(3,4-difluorobenzoyl)amino]-N-ethyl-1-(1H-imidazol-4-ylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.859055
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.26351458
• LogD (pH = 7.4): 0.41996068
• Log P: 0.4507684
• Molar Refractivity: 95.3942 cm^3
• Polarizability: 35.772778 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.1
• LOG S: -3.35
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 6