1'-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 774359
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: C12(c3c(CC1O)cccc3)CCN(Cc1nc(ncc1)C(C)C)CC2
• Canonical SMILES: OC1Cc2c(C31CCN(CC3)Cc1ccnc(n1)C(C)C)cccc2
• InChI: InChI=1S/C21H27N3O/c1-15(2)20-22-10-7-17(23-20)14-24-11-8-21(9-12-24)18-6-4-3-5-16(18)13-19(21)25/h3-7,10,15,19,25H,8-9,11-14H2,1-2H3
• InChIKey: DWVVPJVGRZBOSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: 1'-[(2-isopropylpyrimidin-4-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: 1'-[(2-isopropyl-4-pyrimidinyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.476716
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3912517
• LogD (pH = 7.4): 2.9860559
• Log P: 3.284979
• Molar Refractivity: 100.5838 cm^3
• Polarizability: 38.84752 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.6
• LOG S: -2.02
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 3