1-[(2R,3R)-3-[ethyl(methyl)amino]-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(1H-1,2,4-triazol-1-yl)ethan-1-one

• ChemBase ID: 724608
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(CC)C)O)CCN(C(=O)Cn1ncnc1)CC2
• Canonical SMILES: CCN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C(=O)Cn1cncn1)C
• InChI: InChI=1S/C20H27N5O2/c1-3-23(2)18-15-6-4-5-7-16(15)20(19(18)27)8-10-24(11-9-20)17(26)12-25-14-21-13-22-25/h4-7,13-14,18-19,27H,3,8-12H2,1-2H3/t18-,19+/m1/s1
• InChIKey: KNVZTWJCXCJUHR-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3R)-3-[ethyl(methyl)amino]-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[(2R,3R)-3-[ethyl(methyl)amino]-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(1,2,4-triazol-1-yl)ethanone
• Synonyms: (2R*,3R*)-3-[ethyl(methyl)amino]-1'-(1H-1,2,4-triazol-1-ylacetyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.914261
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8707707
• LogD (pH = 7.4): -1.3175477
• Log P: 0.36965814
• Molar Refractivity: 115.5338 cm^3
• Polarizability: 39.84281 Å^3
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.75
• LOG S: -2.54
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 4