1-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(2-methyl-1H-1,3-benzodiazol-5-yl)ethan-1-one

• ChemBase ID: 689502
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: C12([C@@H](C[C@@H]1OCC)O)CCN(C(=O)Cc1cc3nc([nH]c3cc1)C)CC2
• Canonical SMILES: CCO[C@H]1C[C@H](C21CCN(CC2)C(=O)Cc1ccc2c(c1)nc([nH]2)C)O
• InChI: InChI=1S/C20H27N3O3/c1-3-26-18-12-17(24)20(18)6-8-23(9-7-20)19(25)11-14-4-5-15-16(10-14)22-13(2)21-15/h4-5,10,17-18,24H,3,6-9,11-12H2,1-2H3,(H,21,22)/t17-,18+/m1/s1
• InChIKey: QKYDSWMGGMHGPR-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(2-methyl-1H-1,3-benzodiazol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(2-methyl-1H-1,3-benzodiazol-5-yl)ethanone
• Synonyms: (1R*,3S*)-3-ethoxy-7-[(2-methyl-1H-benzimidazol-5-yl)acetyl]-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.6728525
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.21197559
• LogD (pH = 7.4): 0.5142398
• Log P: 0.54451996
• Molar Refractivity: 98.7841 cm^3
• Polarizability: 39.56161 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.1
• LOG S: -2.75
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 4