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

• ChemBase ID: 859628
• Molecular Formular: C20H30FN3O2S
• Molecular Mass: 395.5345032
• Monoisotopic Mass: 395.20427644
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)Sc1ccc(F)cc1)C1CCN(CC1)C
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1C1CCN(CC1)C)Sc1ccc(cc1)F
• InChI: InChI=1S/C20H30FN3O2S/c1-23-10-7-16(8-11-23)24-14-18(27-17-5-3-15(21)4-6-17)13-19(24)20(25)22-9-12-26-2/h3-6,16,18-19H,7-14H2,1-2H3,(H,22,25)/t18-,19+/m1/s1
• InChIKey: GDKVRPTXCSFEEF-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.830116
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6045985
• LogD (pH = 7.4): -0.20492335
• Log P: 1.5120053
• Molar Refractivity: 108.8378 cm^3
• Polarizability: 42.312187 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.03
• LOG S: -2.39
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6