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

• ChemBase ID: 517440
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(c1nc(ccn1)OC)CC2
• Canonical SMILES: COc1ccnc(n1)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C18H22N4O2/c1-24-14-6-9-20-17(21-14)22-10-7-18(8-11-22)13-5-3-2-4-12(13)15(19)16(18)23/h2-6,9,15-16,23H,7-8,10-11,19H2,1H3/t15-,16+/m1/s1
• InChIKey: JHISBTYMXYNTEV-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.91951
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3473356
• LogD (pH = 7.4): -0.07810471
• Log P: 1.6375943
• Molar Refractivity: 92.7538 cm^3
• Polarizability: 35.28903 Å^3
• Polar Surface Area: 84.5 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: 2.55
• LOG S: -2.75
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 2