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

• ChemBase ID: 377058
• Molecular Formular: C23H31N5O
• Molecular Mass: 393.52514
• Monoisotopic Mass: 393.25286064
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)[C@@H]1NCc3c(C1)cccc3)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)[C@@H]1NCc3c(C1)cccc3)nc[nH]2
• InChI: InChI=1S/C23H31N5O/c1-2-10-28-11-7-19-21(26-16-25-19)23(28)8-12-27(13-9-23)22(29)20-14-17-5-3-4-6-18(17)15-24-20/h3-6,16,20,24H,2,7-15H2,1H3,(H,25,26)/t20-/m1/s1
• InChIKey: MAIFQHQPOHZFEQ-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-propyl-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-propyl-1'-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-propyl-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: 12.955419
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1639154
• LogD (pH = 7.4): 0.110939346
• Log P: 1.454779
• Molar Refractivity: 115.1673 cm^3
• Polarizability: 44.509277 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.96
• LOG S: -3.74
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 3