1-[(1S,3R)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(5-ethyl-1-benzofuran-3-yl)ethan-1-one

• ChemBase ID: 392260
• Molecular Formular: C22H30N2O4
• Molecular Mass: 386.4846
• Monoisotopic Mass: 386.22055745
• SMILES: C12([C@@H](C[C@@H]1OCCN)O)CCN(C(=O)Cc1c3c(oc1)ccc(c3)CC)CC2
• Canonical SMILES: NCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)Cc1coc2c1cc(CC)cc2)O
• InChI: InChI=1S/C22H30N2O4/c1-2-15-3-4-18-17(11-15)16(14-28-18)12-21(26)24-8-5-22(6-9-24)19(25)13-20(22)27-10-7-23/h3-4,11,14,19-20,25H,2,5-10,12-13,23H2,1H3/t19-,20+/m1/s1
• InChIKey: FVZURDFGYGRGNH-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,3R)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(5-ethyl-1-benzofuran-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[(1S,3R)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(5-ethyl-1-benzofuran-3-yl)ethanone
• Synonyms: (1R*,3S*)-3-(2-aminoethoxy)-7-[(5-ethyl-1-benzofuran-3-yl)acetyl]-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.681759
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.884541
• LogD (pH = 7.4): -0.9085318
• Log P: 1.0985187
• Molar Refractivity: 107.1174 cm^3
• Polarizability: 42.992188 Å^3
• Polar Surface Area: 88.93 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: 2.08
• LOG S: -3.79
• Polar Surface Area: 88.93 Å^2
• Rotatable Bonds: 6