(1R,3S)-3-methoxy-3-methyl-7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 355803
• Molecular Formular: C16H29NO3
• Molecular Mass: 283.40636
• Monoisotopic Mass: 283.21474379
• SMILES: C12([C@](C[C@H]1O)(OC)C)CCN(CC2)CC1CCOCC1
• Canonical SMILES: CO[C@@]1(C)C[C@H](C21CCN(CC2)CC1CCOCC1)O
• InChI: InChI=1S/C16H29NO3/c1-15(19-2)11-14(18)16(15)5-7-17(8-6-16)12-13-3-9-20-10-4-13/h13-14,18H,3-12H2,1-2H3/t14-,15+/m1/s1
• InChIKey: QNIAPTWRCOYCNW-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-methoxy-3-methyl-7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-methoxy-3-methyl-7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-3-methoxy-3-methyl-7-(tetrahydro-2H-pyran-4-ylmethyl)-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.664749
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0365047
• LogD (pH = 7.4): -2.094056
• Log P: 0.41951844
• Molar Refractivity: 79.6229 cm^3
• Polarizability: 31.545015 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.87
• LOG S: -1.0
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 3