2-(isoquinolin-1-yl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 314246
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(c2c3c(ccn2)cccc3)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)c1nccc2c1cccc2
• InChI: InChI=1S/C20H25N3O2/c1-25-14-13-22-11-4-8-20(19(22)24)9-12-23(15-20)18-17-6-3-2-5-16(17)7-10-21-18/h2-3,5-7,10H,4,8-9,11-15H2,1H3
• InChIKey: MGSPMZDMYQYLTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(isoquinolin-1-yl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-(isoquinolin-1-yl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-isoquinolin-1-yl-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2847598
• LogD (pH = 7.4): 2.2704892
• Log P: 2.3524852
• Molar Refractivity: 98.7498 cm^3
• Polarizability: 38.778522 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: 3
• H Donor: 0
• Log P: 2.09
• LOG S: -3.46
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4