5-cyclopropanecarbonyl-1'-(5-propyl-1,3,4-thiadiazol-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 698268
• Molecular Formular: C19H26N6OS
• Molecular Mass: 386.51434
• Monoisotopic Mass: 386.18888048
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(c1sc(nn1)CCC)CC2
• Canonical SMILES: CCCc1nnc(s1)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C19H26N6OS/c1-2-3-15-22-23-18(27-15)24-10-7-19(8-11-24)16-14(20-12-21-16)6-9-25(19)17(26)13-4-5-13/h12-13H,2-11H2,1H3,(H,20,21)
• InChIKey: KSWHJGFKOMNGEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropanecarbonyl-1'-(5-propyl-1,3,4-thiadiazol-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-cyclopropanecarbonyl-1'-(5-propyl-1,3,4-thiadiazol-2-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-(cyclopropylcarbonyl)-1'-(5-propyl-1,3,4-thiadiazol-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349971
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0344902
• LogD (pH = 7.4): 1.4769675
• Log P: 1.489062
• Molar Refractivity: 106.4637 cm^3
• Polarizability: 39.552654 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.05
• LOG S: -2.91
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4