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

• ChemBase ID: 711272
• Molecular Formular: C19H27FN2O3
• Molecular Mass: 350.4276832
• Monoisotopic Mass: 350.20057095
• SMILES: C12([C@@H](C[C@@H]1OCCN)O)CCN(C(=O)CCc1cc(F)ccc1)CC2
• Canonical SMILES: NCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)CCc1cccc(c1)F)O
• InChI: InChI=1S/C19H27FN2O3/c20-15-3-1-2-14(12-15)4-5-18(24)22-9-6-19(7-10-22)16(23)13-17(19)25-11-8-21/h1-3,12,16-17,23H,4-11,13,21H2/t16-,17+/m1/s1
• InChIKey: MYRKRSQDXNFMQE-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,3R)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(3-fluorophenyl)propan-1-one
• IUPAC Traditional name: 1-[(1S,3R)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(3-fluorophenyl)propan-1-one
• Synonyms: (1R*,3S*)-3-(2-aminoethoxy)-7-[3-(3-fluorophenyl)propanoyl]-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.681759
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.414384
• LogD (pH = 7.4): -1.4383746
• Log P: 0.5686759
• Molar Refractivity: 93.4515 cm^3
• Polarizability: 36.540607 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2
• Log P: 1.2
• LOG S: -2.78