(1R,3S)-3-(2-aminoethoxy)-7-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 635691
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: C12([C@@H](C[C@@H]1OCCN)O)CCN(Cc1cnc(nc1)c1ncccc1)CC2
• Canonical SMILES: NCCO[C@H]1C[C@H](C21CCN(CC2)Cc1cnc(nc1)c1ccccn1)O
• InChI: InChI=1S/C20H27N5O2/c21-6-10-27-18-11-17(26)20(18)4-8-25(9-5-20)14-15-12-23-19(24-13-15)16-3-1-2-7-22-16/h1-3,7,12-13,17-18,26H,4-6,8-11,14,21H2/t17-,18+/m1/s1
• InChIKey: WFMSQUPAAXDVSW-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-(2-aminoethoxy)-7-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-(2-aminoethoxy)-7-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-3-(2-aminoethoxy)-7-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6818
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -5.475827
• LogD (pH = 7.4): -2.5733442
• Log P: 0.22137968
• Molar Refractivity: 113.8001 cm^3
• Polarizability: 41.087776 Å^3
• Polar Surface Area: 97.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.23
• LOG S: -0.69
• Polar Surface Area: 97.39 Å^2
• Rotatable Bonds: 6