[(2S,4R,5R)-5-(2-fluorophenyl)-1-methyl-4-({[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino}methyl)pyrrolidin-2-yl]methanol

• ChemBase ID: 635308
• Molecular Formular: C24H33FN4O
• Molecular Mass: 412.5434232
• Monoisotopic Mass: 412.26383992
• SMILES: N1([C@H]([C@H](C[C@H]1CO)CNC1CCN(Cc2ncccc2)CC1)c1c(F)cccc1)C
• Canonical SMILES: OC[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)CNC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C24H33FN4O/c1-28-21(17-30)14-18(24(28)22-7-2-3-8-23(22)25)15-27-19-9-12-29(13-10-19)16-20-6-4-5-11-26-20/h2-8,11,18-19,21,24,27,30H,9-10,12-17H2,1H3/t18-,21+,24-/m1/s1
• InChIKey: ZZOFGSIOARUDHV-UTSGNWPNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,4R,5R)-5-(2-fluorophenyl)-1-methyl-4-({[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino}methyl)pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S,4R,5R)-5-(2-fluorophenyl)-1-methyl-4-({[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino}methyl)pyrrolidin-2-yl]methanol
• Synonyms: [(2S*,4R*,5R*)-5-(2-fluorophenyl)-1-methyl-4-({[1-(2-pyridinylmethyl)-4-piperidinyl]amino}methyl)-2-pyrrolidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.111507
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.5371127
• LogD (pH = 7.4): -1.2725716
• Log P: 1.8032024
• Molar Refractivity: 118.109 cm^3
• Polarizability: 46.35022 Å^3
• Polar Surface Area: 51.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.06
• LOG S: -1.81
• Polar Surface Area: 51.63 Å^2
• Rotatable Bonds: 7