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

• ChemBase ID: 817406
• Molecular Formular: C20H27NO6
• Molecular Mass: 377.43148
• Monoisotopic Mass: 377.18383759
• SMILES: C12([C@@H](C[C@@H]1OCCO)O)CCN(C(=O)CCc1cc3c(OCO3)cc1)CC2
• Canonical SMILES: OCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)CCc1ccc2c(c1)OCO2)O
• InChI: InChI=1S/C20H27NO6/c22-9-10-25-18-12-17(23)20(18)5-7-21(8-6-20)19(24)4-2-14-1-3-15-16(11-14)27-13-26-15/h1,3,11,17-18,22-23H,2,4-10,12-13H2/t17-,18+/m1/s1
• InChIKey: VJGFCXOZKWGIHK-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]propan-1-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]propan-1-one
• Synonyms: (1R*,3S*)-7-[3-(1,3-benzodioxol-5-yl)propanoyl]-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.546913
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.15608908
• LogD (pH = 7.4): 0.15608919
• Log P: 0.15608922
• Molar Refractivity: 97.3445 cm^3
• Polarizability: 38.47797 Å^3
• Polar Surface Area: 88.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.87
• LOG S: -2.69
• Polar Surface Area: 88.46 Å^2
• Rotatable Bonds: 6