5-ethyl-1'-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 335386
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)[C@@H]1NCc3c(C1)cccc3)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)[C@@H]1NCc3c(C1)cccc3)nc[nH]2
• InChI: InChI=1S/C22H29N5O/c1-2-27-10-7-18-20(25-15-24-18)22(27)8-11-26(12-9-22)21(28)19-13-16-5-3-4-6-17(16)14-23-19/h3-6,15,19,23H,2,7-14H2,1H3,(H,24,25)/t19-/m1/s1
• InChIKey: YXJCCKDTSYDPDU-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-1'-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-ethyl-1'-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-ethyl-1'-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-ylcarbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.95542
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.4020967
• LogD (pH = 7.4): -0.18796581
• Log P: 0.93225664
• Molar Refractivity: 110.6433 cm^3
• Polarizability: 42.666367 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.43
• LOG S: -3.19
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 2