4-[(8-chloroquinolin-2-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase ID: 453169
• Molecular Formular: C20H27ClN4
• Molecular Mass: 358.90818
• Monoisotopic Mass: 358.19242456
• SMILES: C12(N(CCN(C1)Cc1nc3c(Cl)cccc3cc1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)Cc1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C20H27ClN4/c1-23-10-8-20(9-11-23)15-25(13-12-24(20)2)14-17-7-6-16-4-3-5-18(21)19(16)22-17/h3-7H,8-15H2,1-2H3
• InChIKey: JZVPRPUNYQBIOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(8-chloroquinolin-2-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC Traditional name: 4-[(8-chloroquinolin-2-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• Synonyms: 4-[(8-chloroquinolin-2-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• Polarizability: 42.243904 Å^3
• Polar Surface Area: 22.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.682733
• LogD (pH = 7.4): -0.105092175
• Log P: 2.5555081
• Molar Refractivity: 104.1954 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 22.61 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 0
• Log P: 1.98
• LOG S: -2.5