1-[(2R,3R)-3-[benzyl(methyl)amino]-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]propan-1-one

• ChemBase ID: 313884
• Molecular Formular: C24H30N2O2
• Molecular Mass: 378.5072
• Monoisotopic Mass: 378.23072821
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(Cc1ccccc1)C)O)CCN(C(=O)CC)CC2
• Canonical SMILES: CCC(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N(Cc1ccccc1)C
• InChI: InChI=1S/C24H30N2O2/c1-3-21(27)26-15-13-24(14-16-26)20-12-8-7-11-19(20)22(23(24)28)25(2)17-18-9-5-4-6-10-18/h4-12,22-23,28H,3,13-17H2,1-2H3/t22-,23+/m1/s1
• InChIKey: LBXGZQMBEPSYPX-PKTZIBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3R)-3-[benzyl(methyl)amino]-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]propan-1-one
• IUPAC Traditional name: 1-[(2R,3R)-3-[benzyl(methyl)amino]-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]propan-1-one
• Synonyms: (2R*,3R*)-3-[benzyl(methyl)amino]-1'-propionyl-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.913653
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.016247362
• LogD (pH = 7.4): 1.6835258
• Log P: 3.0219438
• Molar Refractivity: 112.4483 cm^3
• Polarizability: 43.92569 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.26
• LOG S: -3.89
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4