2-[2-hydroxy-2-(thiophen-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 669706
• Molecular Formular: C15H22N2O2S
• Molecular Mass: 294.41238
• Monoisotopic Mass: 294.14019895
• SMILES: N1(C(=O)CCC2(C1)CCNCC2)CC(c1sccc1)O
• Canonical SMILES: O=C1CCC2(CN1CC(c1cccs1)O)CCNCC2
• InChI: InChI=1S/C15H22N2O2S/c18-12(13-2-1-9-20-13)10-17-11-15(4-3-14(17)19)5-7-16-8-6-15/h1-2,9,12,16,18H,3-8,10-11H2
• InChIKey: OFGKRYYBMFJORL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-hydroxy-2-(thiophen-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[2-hydroxy-2-(thiophen-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[2-hydroxy-2-(2-thienyl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.670532
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5213187
• LogD (pH = 7.4): -1.8339474
• Log P: 0.6986844
• Molar Refractivity: 79.3205 cm^3
• Polarizability: 31.146702 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.02
• LOG S: -2.22
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3