(2R,3R)-3-(dimethylamino)-1'-(1-methyl-1H-pyrazole-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 734940
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1(C(=O)N2CCC3([C@H]([C@@H](c4c3cccc4)N(C)C)O)CC2)n(ncc1)C
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C(=O)c1ccnn1C)C
• InChI: InChI=1S/C20H26N4O2/c1-22(2)17-14-6-4-5-7-15(14)20(18(17)25)9-12-24(13-10-20)19(26)16-8-11-21-23(16)3/h4-8,11,17-18,25H,9-10,12-13H2,1-3H3/t17-,18+/m1/s1
• InChIKey: VGMQMAFIIHHFEJ-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-(dimethylamino)-1'-(1-methyl-1H-pyrazole-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-(dimethylamino)-1'-(2-methylpyrazole-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-(dimethylamino)-1'-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.914659
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2955105
• LogD (pH = 7.4): -0.6241753
• Log P: 0.7989706
• Molar Refractivity: 112.6602 cm^3
• Polarizability: 38.589085 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.46
• LOG S: -2.18
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 2