1'-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 528013
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)c1c3c(onc3C)nc(c1)C)CC2
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)N1CCC2(CC1)N(C)CCc1c2nc[nH]1)C
• InChI: InChI=1S/C20H24N6O2/c1-12-10-14(16-13(2)24-28-18(16)23-12)19(27)26-8-5-20(6-9-26)17-15(21-11-22-17)4-7-25(20)3/h10-11H,4-9H2,1-3H3,(H,21,22)
• InChIKey: RSRQYKHLUKCWTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 1'-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 1'-[(3,6-dimethylisoxazolo[5,4-b]pyridin-4-yl)carbonyl]-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.95562
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9484497
• LogD (pH = 7.4): -0.57287455
• Log P: -0.25919208
• Molar Refractivity: 105.5118 cm^3
• Polarizability: 39.790295 Å^3
• Polar Surface Area: 91.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.2
• LOG S: -3.11
• Polar Surface Area: 91.15 Å^2
• Rotatable Bonds: 1