1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-hydroxy-4-(methylsulfanyl)butan-1-one

• ChemBase ID: 607404
• Molecular Formular: C19H28N4O3S
• Molecular Mass: 392.51562
• Monoisotopic Mass: 392.18821178
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)C(CCSC)O)CC2
• Canonical SMILES: CSCCC(C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)O
• InChI: InChI=1S/C19H28N4O3S/c1-27-11-5-15(24)18(26)22-9-6-19(7-10-22)16-14(20-12-21-16)4-8-23(19)17(25)13-2-3-13/h12-13,15,24H,2-11H2,1H3,(H,20,21)
• InChIKey: CJXFMGXNZFJVQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-hydroxy-4-(methylsulfanyl)butan-1-one
• IUPAC Traditional name: 1-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-hydroxy-4-(methylsulfanyl)butan-1-one
• Synonyms: 1-[5-(cyclopropylcarbonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]-4-(methylthio)-1-oxobutan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.285359
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9542382
• LogD (pH = 7.4): -0.51177967
• Log P: -0.49968463
• Molar Refractivity: 105.0481 cm^3
• Polarizability: 40.560368 Å^3
• Polar Surface Area: 89.53 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: 0.41
• LOG S: -2.41
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 5