(2R,3R)-N-(2-fluorophenyl)-2-hydroxy-3-[(2-hydroxyethyl)(methyl)amino]-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxamide

• ChemBase ID: 332722
• Molecular Formular: C23H28FN3O3
• Molecular Mass: 413.4851232
• Monoisotopic Mass: 413.21146999
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(CCO)C)O)CCN(C(=O)Nc1c(F)cccc1)CC2
• Canonical SMILES: OCCN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C(=O)Nc1ccccc1F)C
• InChI: InChI=1S/C23H28FN3O3/c1-26(14-15-28)20-16-6-2-3-7-17(16)23(21(20)29)10-12-27(13-11-23)22(30)25-19-9-5-4-8-18(19)24/h2-9,20-21,28-29H,10-15H2,1H3,(H,25,30)/t20-,21+/m1/s1
• InChIKey: UWYOZJPGUXJPEF-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-N-(2-fluorophenyl)-2-hydroxy-3-[(2-hydroxyethyl)(methyl)amino]-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxamide
• IUPAC Traditional name: (2R,3R)-N-(2-fluorophenyl)-2-hydroxy-3-[(2-hydroxyethyl)(methyl)amino]-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxamide
• Synonyms: (2R*,3R*)-N-(2-fluorophenyl)-2-hydroxy-3-[(2-hydroxyethyl)(methyl)amino]-2,3-dihydro-1'H-spiro[indene-1,4'-piperidine]-1'-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.427756
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0145522
• LogD (pH = 7.4): 0.71088564
• Log P: 1.9572338
• Molar Refractivity: 114.8493 cm^3
• Polarizability: 43.484108 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.36
• LOG S: -3.38
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 4