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

• ChemBase ID: 745940
• Molecular Formular: C21H26FN5O2
• Molecular Mass: 399.4618432
• Monoisotopic Mass: 399.20705332
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCOCC1)O)CCN(c1nc(c(cn1)F)N)CC2
• Canonical SMILES: O[C@H]1[C@H](N2CCOCC2)c2c(C31CCN(CC3)c1ncc(c(n1)N)F)cccc2
• InChI: InChI=1S/C21H26FN5O2/c22-16-13-24-20(25-19(16)23)27-7-5-21(6-8-27)15-4-2-1-3-14(15)17(18(21)28)26-9-11-29-12-10-26/h1-4,13,17-18,28H,5-12H2,(H2,23,24,25)/t17-,18+/m1/s1
• InChIKey: UONAAXDLCYKXDW-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.904259
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.29230106
• LogD (pH = 7.4): 1.444246
• Log P: 1.7061695
• Molar Refractivity: 110.3512 cm^3
• Polarizability: 40.934544 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.63
• LOG S: -2.49
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 2