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

• ChemBase ID: 368325
• Molecular Formular: C19H26N2O6
• Molecular Mass: 378.41954
• Monoisotopic Mass: 378.17908656
• SMILES: C12([C@@H](C[C@@H]1OCCN)O)CCN(C(=O)COc1cc3c(OCO3)cc1)CC2
• Canonical SMILES: NCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)COc1ccc2c(c1)OCO2)O
• InChI: InChI=1S/C19H26N2O6/c20-5-8-24-17-10-16(22)19(17)3-6-21(7-4-19)18(23)11-25-13-1-2-14-15(9-13)27-12-26-14/h1-2,9,16-17,22H,3-8,10-12,20H2/t16-,17+/m1/s1
• InChIKey: QNTMNXWDRSFYBR-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-(2H-1,3-benzodioxol-5-yloxy)ethan-1-one
• IUPAC Traditional name: 1-[(1S,3R)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(2H-1,3-benzodioxol-5-yloxy)ethanone
• Synonyms: (1R*,3S*)-3-(2-aminoethoxy)-7-[(1,3-benzodioxol-5-yloxy)acetyl]-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.67638
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.6958573
• LogD (pH = 7.4): -2.7198482
• Log P: -0.71279746
• Molar Refractivity: 95.6412 cm^3
• Polarizability: 38.23187 Å^3
• Polar Surface Area: 103.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.14
• LOG S: -3.39
• Polar Surface Area: 103.48 Å^2
• Rotatable Bonds: 6