5-cyclopropanecarbonyl-1'-(1,4-dithiepan-6-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 831685
• Molecular Formular: C19H28N4OS2
• Molecular Mass: 392.58182
• Monoisotopic Mass: 392.17045354
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(CC2)C1CSCCSC1
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C1CSCCSC1)nc[nH]2)C1CC1
• InChI: InChI=1S/C19H28N4OS2/c24-18(14-1-2-14)23-6-3-16-17(21-13-20-16)19(23)4-7-22(8-5-19)15-11-25-9-10-26-12-15/h13-15H,1-12H2,(H,20,21)
• InChIKey: JHCZQYDOAYMMMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropanecarbonyl-1'-(1,4-dithiepan-6-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-cyclopropanecarbonyl-1'-(1,4-dithiepan-6-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-(cyclopropylcarbonyl)-1'-(1,4-dithiepan-6-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.350051
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.336552
• LogD (pH = 7.4): -0.3871295
• Log P: 0.824086
• Molar Refractivity: 109.8515 cm^3
• Polarizability: 42.55055 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.99
• LOG S: -2.91
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2