(1R,3S)-7-[(5-chlorothiophen-2-yl)methyl]-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 376830
• Molecular Formular: C15H22ClNO3S
• Molecular Mass: 331.85808
• Monoisotopic Mass: 331.10089225
• SMILES: C12([C@@H](C[C@@H]1OCCO)O)CCN(Cc1sc(cc1)Cl)CC2
• Canonical SMILES: OCCO[C@H]1C[C@H](C21CCN(CC2)Cc1ccc(s1)Cl)O
• InChI: InChI=1S/C15H22ClNO3S/c16-14-2-1-11(21-14)10-17-5-3-15(4-6-17)12(19)9-13(15)20-8-7-18/h1-2,12-13,18-19H,3-10H2/t12-,13+/m1/s1
• InChIKey: ASZRNVIZKVRRTA-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-[(5-chlorothiophen-2-yl)methyl]-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-7-[(5-chlorothiophen-2-yl)methyl]-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-7-[(5-chloro-2-thienyl)methyl]-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.546944
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8922977
• LogD (pH = 7.4): 0.84943944
• Log P: 1.4344481
• Molar Refractivity: 83.4507 cm^3
• Polarizability: 33.224228 Å^3
• Polar Surface Area: 52.93 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: 0.93
• LOG S: -1.41
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 5