1'-[5-(methoxymethyl)furan-2-carbonyl]-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 724526
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)c1oc(cc1)COC)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1ccc(o1)COC)nc[nH]2
• InChI: InChI=1S/C20H28N4O3/c1-3-9-24-10-6-16-18(22-14-21-16)20(24)7-11-23(12-8-20)19(25)17-5-4-15(27-17)13-26-2/h4-5,14H,3,6-13H2,1-2H3,(H,21,22)
• InChIKey: PFHRKJVCGSJVFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[5-(methoxymethyl)furan-2-carbonyl]-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 1'-[5-(methoxymethyl)furan-2-carbonyl]-5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 1'-[5-(methoxymethyl)-2-furoyl]-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955414
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4832972
• LogD (pH = 7.4): 0.048405677
• Log P: 0.6802095
• Molar Refractivity: 103.8715 cm^3
• Polarizability: 39.23989 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.38
• LOG S: -3.09
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 5