(2R,3R)-3-amino-1'-(6-ethylpyrimidin-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 693119
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(c1cc(ncn1)CC)CC2
• Canonical SMILES: CCc1ncnc(c1)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C19H24N4O/c1-2-13-11-16(22-12-21-13)23-9-7-19(8-10-23)15-6-4-3-5-14(15)17(20)18(19)24/h3-6,11-12,17-18,24H,2,7-10,20H2,1H3/t17-,18+/m1/s1
• InChIKey: ZQCITVSPTRGLJP-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-amino-1'-(6-ethylpyrimidin-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-amino-1'-(6-ethylpyrimidin-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-amino-1'-(6-ethyl-4-pyrimidinyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.919512
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4517715
• LogD (pH = 7.4): 0.22275811
• Log P: 1.9483857
• Molar Refractivity: 95.563 cm^3
• Polarizability: 36.367085 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: 1.69
• LOG S: -2.0
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 2