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

• ChemBase ID: 732650
• Molecular Formular: C18H30N4O2
• Molecular Mass: 334.4564
• Monoisotopic Mass: 334.23687622
• SMILES: C12([C@@H](C[C@@H]1OCC)O)CCN(Cc1cnc(nc1)NCCC)CC2
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCC2(CC1)[C@H](O)C[C@@H]2OCC
• InChI: InChI=1S/C18H30N4O2/c1-3-7-19-17-20-11-14(12-21-17)13-22-8-5-18(6-9-22)15(23)10-16(18)24-4-2/h11-12,15-16,23H,3-10,13H2,1-2H3,(H,19,20,21)/t15-,16+/m1/s1
• InChIKey: VEJGLWZFNBVLHK-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.654638
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3921943
• LogD (pH = 7.4): 0.34343097
• Log P: 0.90582013
• Molar Refractivity: 97.1291 cm^3
• Polarizability: 36.84045 Å^3
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.92
• LOG S: -1.42
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 7