(2S,4R)-N-cyclopropyl-1-(1-ethylpiperidin-4-yl)-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carboxamide

• ChemBase ID: 552544
• Molecular Formular: C21H30FN3OS
• Molecular Mass: 391.5458032
• Monoisotopic Mass: 391.20936182
• SMILES: N1([C@H](C(=O)NC2CC2)C[C@H](C1)Sc1ccc(F)cc1)C1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)NC1CC1)Sc1ccc(cc1)F
• InChI: InChI=1S/C21H30FN3OS/c1-2-24-11-9-17(10-12-24)25-14-19(27-18-7-3-15(22)4-8-18)13-20(25)21(26)23-16-5-6-16/h3-4,7-8,16-17,19-20H,2,5-6,9-14H2,1H3,(H,23,26)/t19-,20+/m1/s1
• InChIKey: DGAYHSXASARMHX-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-cyclopropyl-1-(1-ethylpiperidin-4-yl)-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-cyclopropyl-1-(1-ethylpiperidin-4-yl)-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-cyclopropyl-1-(1-ethyl-4-piperidinyl)-4-[(4-fluorophenyl)thio]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.840695
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9563055
• LogD (pH = 7.4): 0.4179147
• Log P: 2.3813534
• Molar Refractivity: 109.7541 cm^3
• Polarizability: 42.722378 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.89
• LOG S: -3.27
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5