7-(cyclobutylmethyl)-2-(isoquinolin-5-ylmethyl)-2,7-diazaspiro[4.5]decane

• ChemBase ID: 701685
• Molecular Formular: C23H31N3
• Molecular Mass: 349.51234
• Monoisotopic Mass: 349.25179801
• SMILES: N1(Cc2c3c(cncc3)ccc2)CC2(CN(CC3CCC3)CCC2)CC1
• Canonical SMILES: C1CC(C1)CN1CCCC2(C1)CCN(C2)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C23H31N3/c1-4-19(5-1)15-25-12-3-9-23(17-25)10-13-26(18-23)16-21-7-2-6-20-14-24-11-8-22(20)21/h2,6-8,11,14,19H,1,3-5,9-10,12-13,15-18H2
• InChIKey: DOSDJHUIIMEVIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.5645223
• LogD (pH = 7.4): -0.2706244
• Log P: 3.4593751
• Molar Refractivity: 108.2186 cm^3
• Polarizability: 43.69774 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: 4.25
• LOG S: -2.37
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 4