8-(isoquinolin-1-yl)-2-methyl-2,8-diazaspiro[4.5]decane

• ChemBase ID: 333244
• Molecular Formular: C18H23N3
• Molecular Mass: 281.39532
• Monoisotopic Mass: 281.18919775
• SMILES: c1(N2CCC3(CN(CC3)C)CC2)c2c(ccn1)cccc2
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)c1nccc2c1cccc2
• InChI: InChI=1S/C18H23N3/c1-20-11-7-18(14-20)8-12-21(13-9-18)17-16-5-3-2-4-15(16)6-10-19-17/h2-6,10H,7-9,11-14H2,1H3
• InChIKey: OUCOHTNFJHSYIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(isoquinolin-1-yl)-2-methyl-2,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 8-(isoquinolin-1-yl)-2-methyl-2,8-diazaspiro[4.5]decane
• Synonyms: 1-(2-methyl-2,8-diazaspiro[4.5]dec-8-yl)isoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.5528427
• LogD (pH = 7.4): 0.53472656
• Log P: 2.8394263
• Molar Refractivity: 88.029 cm^3
• Polarizability: 34.79852 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.19
• LOG S: -2.96
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 1