5-methanesulfonyl-1'-[(2R)-oxolane-2-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 455489
• Molecular Formular: C16H24N4O4S
• Molecular Mass: 368.45116
• Monoisotopic Mass: 368.15182627
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(C(=O)[C@@H]1OCCC1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C)[C@H]1CCCO1
• InChI: InChI=1S/C16H24N4O4S/c1-25(22,23)20-7-4-12-14(18-11-17-12)16(20)5-8-19(9-6-16)15(21)13-3-2-10-24-13/h11,13H,2-10H2,1H3,(H,17,18)/t13-/m1/s1
• InChIKey: ACXCLLFQJCLLBA-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methanesulfonyl-1'-[(2R)-oxolane-2-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-methanesulfonyl-1'-[(2R)-oxolane-2-carbonyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-(methylsulfonyl)-1'-[(2R)-tetrahydrofuran-2-ylcarbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.337816
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1887214
• LogD (pH = 7.4): -1.7553653
• Log P: -1.7437544
• Molar Refractivity: 91.7048 cm^3
• Polarizability: 36.219852 Å^3
• Polar Surface Area: 95.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.78
• LOG S: -2.53
• Polar Surface Area: 95.6 Å^2
• Rotatable Bonds: 1