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

• ChemBase ID: 505875
• Molecular Formular: C19H30N6S
• Molecular Mass: 374.5467
• Monoisotopic Mass: 374.22526599
• SMILES: s1c(nnc1C(C)C)N1CCC2(c3c([nH]cn3)CCN2CC(C)C)CC1
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)c1nnc(s1)C(C)C)nc[nH]2)C
• InChI: InChI=1S/C19H30N6S/c1-13(2)11-25-8-5-15-16(21-12-20-15)19(25)6-9-24(10-7-19)18-23-22-17(26-18)14(3)4/h12-14H,5-11H2,1-4H3,(H,20,21)
• InChIKey: UNVCTWKJQJSWII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.95541
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7430976
• LogD (pH = 7.4): 2.259238
• Log P: 2.8250923
• Molar Refractivity: 108.511 cm^3
• Polarizability: 40.476833 Å^3
• Polar Surface Area: 60.94 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: 2.36
• LOG S: -2.93
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 4