1'-cyclopropanecarbonyl-5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 409486
• Molecular Formular: C15H22N4O3S
• Molecular Mass: 338.42518
• Monoisotopic Mass: 338.14126158
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(C(=O)C1CC1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C)C1CC1
• InChI: InChI=1S/C15H22N4O3S/c1-23(21,22)19-7-4-12-13(17-10-16-12)15(19)5-8-18(9-6-15)14(20)11-2-3-11/h10-11H,2-9H2,1H3,(H,16,17)
• InChIKey: NCAPFXGWFYXDGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.337816
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8525577
• LogD (pH = 7.4): -1.4192013
• Log P: -1.4075904
• Molar Refractivity: 85.3643 cm^3
• Polarizability: 33.654648 Å^3
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.09
• LOG S: -2.9
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 1