(1R,3S)-7-[(4-fluoro-3-methoxyphenyl)methyl]-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 463561
• Molecular Formular: C18H26FNO4
• Molecular Mass: 339.4017432
• Monoisotopic Mass: 339.18458654
• SMILES: C12([C@@H](C[C@@H]1OCCO)O)CCN(Cc1cc(c(cc1)F)OC)CC2
• Canonical SMILES: OCCO[C@H]1C[C@H](C21CCN(CC2)Cc1ccc(c(c1)OC)F)O
• InChI: InChI=1S/C18H26FNO4/c1-23-15-10-13(2-3-14(15)19)12-20-6-4-18(5-7-20)16(22)11-17(18)24-9-8-21/h2-3,10,16-17,21-22H,4-9,11-12H2,1H3/t16-,17+/m1/s1
• InChIKey: ISYSSYKVNUEYRZ-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-[(4-fluoro-3-methoxyphenyl)methyl]-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-7-[(4-fluoro-3-methoxyphenyl)methyl]-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-7-(4-fluoro-3-methoxybenzyl)-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.546944
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6674697
• LogD (pH = 7.4): 0.08815499
• Log P: 0.7365567
• Molar Refractivity: 89.2757 cm^3
• Polarizability: 34.802536 Å^3
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.53
• LOG S: -1.12
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 6