5-(hydroxymethyl)-2-methyl-4-{[(1R,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyridin-3-ol

• ChemBase ID: 318040
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: N1(c2ncccn2)C[C@@H]2N(Cc3c(c(ncc3CO)C)O)C[C@H](C1)CC2
• Canonical SMILES: OCc1cnc(c(c1CN1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)O)C
• InChI: InChI=1S/C19H25N5O2/c1-13-18(26)17(15(12-25)7-22-13)11-23-8-14-3-4-16(23)10-24(9-14)19-20-5-2-6-21-19/h2,5-7,14,16,25-26H,3-4,8-12H2,1H3/t14-,16-/m1/s1
• InChIKey: QWNZTODKNQZSPW-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(hydroxymethyl)-2-methyl-4-{[(1R,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyridin-3-ol
• IUPAC Traditional name: 5-(hydroxymethyl)-2-methyl-4-{[(1R,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyridin-3-ol
• Synonyms: 5-(hydroxymethyl)-2-methyl-4-{[(1R*,5R*)-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-3-pyridinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.133844
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.1004305
• LogD (pH = 7.4): -0.38190144
• Log P: 0.021807238
• Molar Refractivity: 100.8124 cm^3
• Polarizability: 38.00782 Å^3
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.12
• LOG S: -1.74
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 4