5'-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]

• ChemBase ID: 826210
• Molecular Formular: C21H34N4
• Molecular Mass: 342.52146
• Monoisotopic Mass: 342.27834711
• SMILES: c12C3(N(C[C@H]4[C@@H]5N(CCC4)CCCC5)CCc1nc[nH]2)CCCCC3
• Canonical SMILES: C1CCC2(CC1)N(CCc1c2[nH]cn1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H34N4/c1-3-10-21(11-4-1)20-18(22-16-23-20)9-14-25(21)15-17-7-6-13-24-12-5-2-8-19(17)24/h16-17,19H,1-15H2,(H,22,23)/t17-,19+/m0/s1
• InChIKey: SFESPDWQHIKBQU-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5'-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]
• IUPAC Traditional name: 5'-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-6',7'-dihydro-3'H-spiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]
• Synonyms: 5'-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-3',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.582444
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5500382
• LogD (pH = 7.4): 1.2006449
• Log P: 2.9480217
• Molar Refractivity: 103.0511 cm^3
• Polarizability: 40.36191 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.27
• LOG S: -4.49
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 2