(3S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-4-{[(5-ethylpyridin-2-yl)methyl](methyl)amino}pyrrolidin-3-ol

• ChemBase ID: 431630
• Molecular Formular: C22H29N3O
• Molecular Mass: 351.48516
• Monoisotopic Mass: 351.23106256
• SMILES: N1(C[C@@H]([C@H](C1)O)N(Cc1ncc(cc1)CC)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CCc1ccc(nc1)CN([C@H]1CN(C[C@@H]1O)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C22H29N3O/c1-3-16-8-9-19(23-12-16)13-24(2)21-14-25(15-22(21)26)20-10-17-6-4-5-7-18(17)11-20/h4-9,12,20-22,26H,3,10-11,13-15H2,1-2H3/t21-,22-/m0/s1
• InChIKey: COFMTWFLHQIZNA-VXKWHMMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-4-{[(5-ethylpyridin-2-yl)methyl](methyl)amino}pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-4-{[(5-ethylpyridin-2-yl)methyl](methyl)amino}pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-(2,3-dihydro-1H-inden-2-yl)-4-[[(5-ethyl-2-pyridinyl)methyl](methyl)amino]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.184963
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.17679338
• LogD (pH = 7.4): 1.3832507
• Log P: 3.1257737
• Molar Refractivity: 105.594 cm^3
• Polarizability: 41.28395 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.09
• LOG S: -2.09
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 5