(1R,3S)-7-{2-amino-6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-3-ethoxy-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 560791
• Molecular Formular: C16H27N5O3
• Molecular Mass: 337.41728
• Monoisotopic Mass: 337.21138975
• SMILES: n1c(N2CCC3([C@@H](C[C@@H]3OCC)O)CC2)cc(nc1N)NCCO
• Canonical SMILES: OCCNc1cc(nc(n1)N)N1CCC2(CC1)[C@H](O)C[C@@H]2OCC
• InChI: InChI=1S/C16H27N5O3/c1-2-24-12-9-11(23)16(12)3-6-21(7-4-16)14-10-13(18-5-8-22)19-15(17)20-14/h10-12,22-23H,2-9H2,1H3,(H3,17,18,19,20)/t11-,12+/m1/s1
• InChIKey: KTUBFBVHYLDRCT-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-{2-amino-6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-3-ethoxy-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-7-{2-amino-6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-3-ethoxy-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-7-{2-amino-6-[(2-hydroxyethyl)amino]-4-pyrimidinyl}-3-ethoxy-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.629072
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -1.5289019
• LogD (pH = 7.4): -0.2819695
• Log P: -0.13697602
• Molar Refractivity: 95.3621 cm^3
• Polarizability: 34.58382 Å^3
• Polar Surface Area: 116.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 1.11
• LOG S: -2.61
• Polar Surface Area: 116.76 Å^2
• Rotatable Bonds: 6