1-[(1S,3R)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(2-methoxyphenyl)ethan-1-one

• ChemBase ID: 460310
• Molecular Formular: C19H28N2O4
• Molecular Mass: 348.43662
• Monoisotopic Mass: 348.20490739
• SMILES: C12([C@@H](C[C@@H]1OCCN)O)CCN(C(=O)Cc1c(OC)cccc1)CC2
• Canonical SMILES: NCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)Cc1ccccc1OC)O
• InChI: InChI=1S/C19H28N2O4/c1-24-15-5-3-2-4-14(15)12-18(23)21-9-6-19(7-10-21)16(22)13-17(19)25-11-8-20/h2-5,16-17,22H,6-13,20H2,1H3/t16-,17+/m1/s1
• InChIKey: CEDLTZLUBQXNNP-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,3R)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(2-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-[(1S,3R)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(2-methoxyphenyl)ethanone
• Synonyms: (1R*,3S*)-3-(2-aminoethoxy)-7-[(2-methoxyphenyl)acetyl]-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.681759
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.1593258
• LogD (pH = 7.4): -2.1833165
• Log P: -0.17626598
• Molar Refractivity: 95.0973 cm^3
• Polarizability: 37.541794 Å^3
• Polar Surface Area: 85.02 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: 0.55
• LOG S: -2.21
• Polar Surface Area: 85.02 Å^2
• Rotatable Bonds: 6