2-[(4-{7-methyl-3,7,11-triazaspiro[5.6]dodecane-11-carbonyl}phenyl)sulfanyl]ethan-1-ol

• ChemBase ID: 623331
• Molecular Formular: C19H29N3O2S
• Molecular Mass: 363.51746
• Monoisotopic Mass: 363.19804818
• SMILES: N1(C(=O)c2ccc(SCCO)cc2)CC2(N(CCC1)C)CCNCC2
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)N1CCCN(C2(C1)CCNCC2)C
• InChI: InChI=1S/C19H29N3O2S/c1-21-11-2-12-22(15-19(21)7-9-20-10-8-19)18(24)16-3-5-17(6-4-16)25-14-13-23/h3-6,20,23H,2,7-15H2,1H3
• InChIKey: KKSYRGLPDSIOPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-{7-methyl-3,7,11-triazaspiro[5.6]dodecane-11-carbonyl}phenyl)sulfanyl]ethan-1-ol
• IUPAC Traditional name: 2-[(4-{7-methyl-3,7,11-triazaspiro[5.6]dodecane-11-carbonyl}phenyl)sulfanyl]ethanol
• Synonyms: 2-({4-[(7-methyl-3,7,11-triazaspiro[5.6]dodec-11-yl)carbonyl]phenyl}thio)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.482792
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.393063
• LogD (pH = 7.4): -2.2183745
• Log P: 0.42427418
• Molar Refractivity: 105.1457 cm^3
• Polarizability: 40.516815 Å^3
• Polar Surface Area: 55.81 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: 1.33
• LOG S: -2.99
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 4