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

• ChemBase ID: 586604
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: C12([C@@H](C[C@@H]1OCCN)O)CCN(C(=O)Cc1c(ccc(c1)C)C)CC2
• Canonical SMILES: NCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)Cc1cc(C)ccc1C)O
• InChI: InChI=1S/C20H30N2O3/c1-14-3-4-15(2)16(11-14)12-19(24)22-8-5-20(6-9-22)17(23)13-18(20)25-10-7-21/h3-4,11,17-18,23H,5-10,12-13,21H2,1-2H3/t17-,18+/m1/s1
• InChIKey: MIYCBRKYMHADQL-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,3R)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(2,5-dimethylphenyl)ethan-1-one
• IUPAC Traditional name: 1-[(1S,3R)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(2,5-dimethylphenyl)ethanone
• Synonyms: (1R*,3S*)-3-(2-aminoethoxy)-7-[(2,5-dimethylphenyl)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): -1.9748117
• LogD (pH = 7.4): -0.9988025
• Log P: 1.0082481
• Molar Refractivity: 98.7165 cm^3
• Polarizability: 38.54228 Å^3
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.56
• LOG S: -3.06
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 5