1-{4-[({[(2R,3R,5S)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methyl}amino)methyl]phenyl}imidazolidin-2-one

• ChemBase ID: 520816
• Molecular Formular: C23H29FN4O2
• Molecular Mass: 412.5003632
• Monoisotopic Mass: 412.22745441
• SMILES: N1([C@H]([C@H](C[C@H]1CO)CNCc1ccc(N2C(=O)NCC2)cc1)c1c(F)cccc1)C
• Canonical SMILES: OC[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)CNCc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C23H29FN4O2/c1-27-19(15-29)12-17(22(27)20-4-2-3-5-21(20)24)14-25-13-16-6-8-18(9-7-16)28-11-10-26-23(28)30/h2-9,17,19,22,25,29H,10-15H2,1H3,(H,26,30)/t17-,19+,22-/m1/s1
• InChIKey: KTVWSGBBBGPVQX-ZWCUEREDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[({[(2R,3R,5S)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methyl}amino)methyl]phenyl}imidazolidin-2-one
• IUPAC Traditional name: 1-{4-[({[(2R,3R,5S)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methyl}amino)methyl]phenyl}imidazolidin-2-one
• Synonyms: 1-{4-[({[(2R*,3R*,5S*)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methyl-3-pyrrolidinyl]methyl}amino)methyl]phenyl}-2-imidazolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.985737
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.0155792
• LogD (pH = 7.4): -0.8746683
• Log P: 1.7329788
• Molar Refractivity: 114.9203 cm^3
• Polarizability: 44.373394 Å^3
• Polar Surface Area: 67.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.28
• LOG S: -3.27
• Polar Surface Area: 67.84 Å^2
• Rotatable Bonds: 7