(2R,3R)-3-amino-1'-(4-ethyl-5-methylpyrimidin-2-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 389788
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(c1nc(c(cn1)C)CC)CC2
• Canonical SMILES: CCc1nc(ncc1C)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C20H26N4O/c1-3-16-13(2)12-22-19(23-16)24-10-8-20(9-11-24)15-7-5-4-6-14(15)17(21)18(20)25/h4-7,12,17-18,25H,3,8-11,21H2,1-2H3/t17-,18+/m1/s1
• InChIKey: YKNLUDBCTJQWQW-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-amino-1'-(4-ethyl-5-methylpyrimidin-2-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-amino-1'-(4-ethyl-5-methylpyrimidin-2-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-amino-1'-(4-ethyl-5-methyl-2-pyrimidinyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.91951
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.39753205
• LogD (pH = 7.4): 0.8309948
• Log P: 2.5461354
• Molar Refractivity: 100.2367 cm^3
• Polarizability: 38.13663 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.18
• LOG S: -3.38
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 2