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

• ChemBase ID: 569206
• Molecular Formular: C15H23N3O4S
• Molecular Mass: 341.42582
• Monoisotopic Mass: 341.14092723
• SMILES: S(=O)(=O)(N1CCC2([C@@H](C[C@@H]2OCCN)O)CC1)c1cnccc1
• Canonical SMILES: NCCO[C@H]1C[C@H](C21CCN(CC2)S(=O)(=O)c1cccnc1)O
• InChI: InChI=1S/C15H23N3O4S/c16-5-9-22-14-10-13(19)15(14)3-7-18(8-4-15)23(20,21)12-2-1-6-17-11-12/h1-2,6,11,13-14,19H,3-5,7-10,16H2/t13-,14+/m1/s1
• InChIKey: KVSRYKGDHLNWSH-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.68167
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.4441166
• LogD (pH = 7.4): -3.4680927
• Log P: -1.461042
• Molar Refractivity: 85.5053 cm^3
• Polarizability: 34.563107 Å^3
• Polar Surface Area: 105.75 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: -0.36
• LOG S: -0.37
• Polar Surface Area: 105.75 Å^2
• Rotatable Bonds: 4