2-[(4-chlorophenyl)sulfanyl]-1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]ethan-1-one

• ChemBase ID: 697210
• Molecular Formular: C17H22ClNO3S
• Molecular Mass: 355.87948
• Monoisotopic Mass: 355.10089225
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(C(=O)CSc1ccc(Cl)cc1)CC2
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)CSc1ccc(cc1)Cl)O
• InChI: InChI=1S/C17H22ClNO3S/c1-22-15-10-14(20)17(15)6-8-19(9-7-17)16(21)11-23-13-4-2-12(18)3-5-13/h2-5,14-15,20H,6-11H2,1H3/t14-,15+/m1/s1
• InChIKey: IBVQGMQNPKLNBE-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)sulfanyl]-1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]ethan-1-one
• IUPAC Traditional name: 2-[(4-chlorophenyl)sulfanyl]-1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]ethanone
• Synonyms: (1R*,3S*)-7-{[(4-chlorophenyl)thio]acetyl}-3-methoxy-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.68177
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5395521
• LogD (pH = 7.4): 1.539552
• Log P: 1.5395521
• Molar Refractivity: 93.1726 cm^3
• Polarizability: 36.586292 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.71
• LOG S: -4.11
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4