2-(isoquinolin-5-ylmethyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase ID: 340154
• Molecular Formular: C26H31N3
• Molecular Mass: 385.54444
• Monoisotopic Mass: 385.25179801
• SMILES: N1(Cc2c3c(cncc3)ccc2)CC2(CN(Cc3cc(ccc3)C)CCC2)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1)CCN(C2)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C26H31N3/c1-21-5-2-6-22(15-21)17-28-13-4-10-26(19-28)11-14-29(20-26)18-24-8-3-7-23-16-27-12-9-25(23)24/h2-3,5-9,12,15-16H,4,10-11,13-14,17-20H2,1H3
• InChIKey: UETGAAZIQSJFOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(isoquinolin-5-ylmethyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-(isoquinolin-5-ylmethyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane
• Synonyms: 5-{[7-(3-methylbenzyl)-2,7-diazaspiro[4.5]dec-2-yl]methyl}isoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2526412
• LogD (pH = 7.4): 1.3342903
• Log P: 4.4721236
• Molar Refractivity: 121.3294 cm^3
• Polarizability: 48.462208 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.99
• LOG S: -3.3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 4