(3R,4R)-N-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carboxamide

• ChemBase ID: 832250
• Molecular Formular: C19H28FN3O2
• Molecular Mass: 349.4429232
• Monoisotopic Mass: 349.21655537
• SMILES: N1(C(=O)NCc2c(F)cccc2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C19H28FN3O2/c20-18-7-3-2-6-15(18)10-21-19(25)23-12-16(17(13-23)14-24)11-22-8-4-1-5-9-22/h2-3,6-7,16-17,24H,1,4-5,8-14H2,(H,21,25)/t16-,17-/m1/s1
• InChIKey: ZWPDUSLYXMDBFQ-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-N-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (3R,4R)-N-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carboxamide
• Synonyms: (3R*,4R*)-N-(2-fluorobenzyl)-3-(hydroxymethyl)-4-(1-piperidinylmethyl)-1-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.570181
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.24414
• LogD (pH = 7.4): -0.81157625
• Log P: 1.0789814
• Molar Refractivity: 96.6745 cm^3
• Polarizability: 36.969933 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.52
• LOG S: -3.05
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 5