(2S,4R)-4-cyclopropaneamido-N,N-diethyl-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide

• ChemBase ID: 639165
• Molecular Formular: C20H26FN3O3
• Molecular Mass: 375.4371432
• Monoisotopic Mass: 375.19581993
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)C2CC2)C1)C(=O)c1ccc(cc1)F
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc(cc1)F)NC(=O)C1CC1)CC
• InChI: InChI=1S/C20H26FN3O3/c1-3-23(4-2)20(27)17-11-16(22-18(25)13-5-6-13)12-24(17)19(26)14-7-9-15(21)10-8-14/h7-10,13,16-17H,3-6,11-12H2,1-2H3,(H,22,25)/t16-,17+/m1/s1
• InChIKey: GJJGUZAWUDEAGP-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-cyclopropaneamido-N,N-diethyl-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-cyclopropaneamido-N,N-diethyl-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-[(cyclopropylcarbonyl)amino]-N,N-diethyl-1-(4-fluorobenzoyl)-L-prolinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.18
• LOG S: -3.09
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 6

JChem

• H Donor: 1
• LogD (pH = 5.5): 1.2077659
• LogD (pH = 7.4): 1.207766
• Log P: 1.207766
• Molar Refractivity: 99.4483 cm^3
• Polarizability: 37.78675 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.74539
• H Acceptors: 3