5-methanesulfonyl-1'-[3-(methylsulfanyl)propyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 332455
• Molecular Formular: C15H26N4O2S2
• Molecular Mass: 358.52254
• Monoisotopic Mass: 358.14971809
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(CC2)CCCSC
• Canonical SMILES: CSCCCN1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C15H26N4O2S2/c1-22-11-3-7-18-9-5-15(6-10-18)14-13(16-12-17-14)4-8-19(15)23(2,20)21/h12H,3-11H2,1-2H3,(H,16,17)
• InChIKey: YKIMDQONVKTSKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methanesulfonyl-1'-[3-(methylsulfanyl)propyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-methanesulfonyl-1'-[3-(methylsulfanyl)propyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-(methylsulfonyl)-1'-[3-(methylthio)propyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.337863
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.356032
• LogD (pH = 7.4): -1.3608539
• Log P: -0.40604463
• Molar Refractivity: 95.5312 cm^3
• Polarizability: 37.69854 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.8
• LOG S: -1.49
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4