(1R,3S)-3-(2-aminoethoxy)-7-(2,4-dimethoxybenzoyl)-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 648134
• Molecular Formular: C19H28N2O5
• Molecular Mass: 364.43602
• Monoisotopic Mass: 364.19982201
• SMILES: c1(C(=O)N2CCC3([C@@H](C[C@@H]3OCCN)O)CC2)c(cc(cc1)OC)OC
• Canonical SMILES: NCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1ccc(cc1OC)OC)O
• InChI: InChI=1S/C19H28N2O5/c1-24-13-3-4-14(15(11-13)25-2)18(23)21-8-5-19(6-9-21)16(22)12-17(19)26-10-7-20/h3-4,11,16-17,22H,5-10,12,20H2,1-2H3/t16-,17+/m1/s1
• InChIKey: QLGJAWNCADBYEG-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-(2-aminoethoxy)-7-(2,4-dimethoxybenzoyl)-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-(2-aminoethoxy)-7-(2,4-dimethoxybenzoyl)-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-3-(2-aminoethoxy)-7-(2,4-dimethoxybenzoyl)-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.681758
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.2971625
• LogD (pH = 7.4): -2.3211532
• Log P: -0.31410262
• Molar Refractivity: 97.5091 cm^3
• Polarizability: 38.030888 Å^3
• Polar Surface Area: 94.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.32
• LOG S: -3.44
• Polar Surface Area: 94.25 Å^2
• Rotatable Bonds: 6