(2S,4R)-4-[(1-ethylpiperidin-4-yl)amino]-N-[2-(2-fluorophenyl)ethyl]-1-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 782710
• Molecular Formular: C23H37FN4O
• Molecular Mass: 404.5644832
• Monoisotopic Mass: 404.29514004
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@H](C1)NC1CCN(CC1)CC)C(C)C
• Canonical SMILES: CCN1CCC(CC1)N[C@H]1CN([C@@H](C1)C(=O)NCCc1ccccc1F)C(C)C
• InChI: InChI=1S/C23H37FN4O/c1-4-27-13-10-19(11-14-27)26-20-15-22(28(16-20)17(2)3)23(29)25-12-9-18-7-5-6-8-21(18)24/h5-8,17,19-20,22,26H,4,9-16H2,1-3H3,(H,25,29)/t20-,22+/m1/s1
• InChIKey: ZXOOQVULQNBKRX-IRLDBZIGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-[(1-ethylpiperidin-4-yl)amino]-N-[2-(2-fluorophenyl)ethyl]-1-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-[(1-ethylpiperidin-4-yl)amino]-N-[2-(2-fluorophenyl)ethyl]-1-isopropylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-[(1-ethyl-4-piperidinyl)amino]-N-[2-(2-fluorophenyl)ethyl]-1-isopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.079731
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2523558
• LogD (pH = 7.4): -0.64870346
• Log P: 2.1934743
• Molar Refractivity: 116.779 cm^3
• Polarizability: 45.613808 Å^3
• Polar Surface Area: 47.61 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: 2.76
• LOG S: -2.06
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 6