2-(isoquinoline-1-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decane

• ChemBase ID: 492246
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: C(=O)(N1CC2(CN(CCC2)CCOC)CC1)c1c2c(ccn1)cccc2
• Canonical SMILES: COCCN1CCCC2(C1)CCN(C2)C(=O)c1nccc2c1cccc2
• InChI: InChI=1S/C21H27N3O2/c1-26-14-13-23-11-4-8-21(15-23)9-12-24(16-21)20(25)19-18-6-3-2-5-17(18)7-10-22-19/h2-3,5-7,10H,4,8-9,11-16H2,1H3
• InChIKey: XRLBWLFMEGNOHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(isoquinoline-1-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-(isoquinoline-1-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decane
• Synonyms: 1-{[7-(2-methoxyethyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}isoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.108892
• LogD (pH = 7.4): 0.59074515
• Log P: 1.9296997
• Molar Refractivity: 102.6762 cm^3
• Polarizability: 40.80926 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.28
• LOG S: -2.87
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4