(1R,3S)-7-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-3-methoxy-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 756875
• Molecular Formular: C16H24N2O4
• Molecular Mass: 308.37276
• Monoisotopic Mass: 308.17360726
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(Cc1ncc(c(c1)O)OC)CC2
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)Cc1ncc(c(c1)O)OC)O
• InChI: InChI=1S/C16H24N2O4/c1-21-13-9-17-11(7-12(13)19)10-18-5-3-16(4-6-18)14(20)8-15(16)22-2/h7,9,14-15,20H,3-6,8,10H2,1-2H3,(H,17,19)/t14-,15+/m1/s1
• InChIKey: NPDOJLSVIZFWIL-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-3-methoxy-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-7-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-3-methoxy-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-7-[(4-hydroxy-5-methoxy-2-pyridinyl)methyl]-3-methoxy-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.409923
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.335642
• LogD (pH = 7.4): -0.22770323
• Log P: -0.15580906
• Molar Refractivity: 82.0688 cm^3
• Polarizability: 32.37237 Å^3
• Polar Surface Area: 75.05 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: -2.05
• LOG S: 0.51
• Polar Surface Area: 75.05 Å^2
• Rotatable Bonds: 4