2-methoxy-1-[1'-(4-methyl-1,3-thiazole-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one

• ChemBase ID: 447792
• Molecular Formular: C18H23N5O3S
• Molecular Mass: 389.47192
• Monoisotopic Mass: 389.15216062
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)c1c(ncs1)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1scnc1C)nc[nH]2
• InChI: InChI=1S/C18H23N5O3S/c1-12-15(27-11-21-12)17(25)22-7-4-18(5-8-22)16-13(19-10-20-16)3-6-23(18)14(24)9-26-2/h10-11H,3-9H2,1-2H3,(H,19,20)
• InChIKey: ZMIFREVSMDKKIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-[1'-(4-methyl-1,3-thiazole-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one
• IUPAC Traditional name: 2-methoxy-1-[1'-(4-methyl-1,3-thiazole-5-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• Synonyms: 5-(methoxyacetyl)-1'-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349955
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5343236
• LogD (pH = 7.4): -1.0918639
• Log P: -1.0797702
• Molar Refractivity: 101.072 cm^3
• Polarizability: 38.096394 Å^3
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.27
• LOG S: -2.26
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 3