3-[4-(2-chlorophenyl)piperazine-1-carbonyl]-2-methyl-2,8-diazaspiro[4.5]decane

• ChemBase ID: 788481
• Molecular Formular: C20H29ClN4O
• Molecular Mass: 376.92346
• Monoisotopic Mass: 376.20298925
• SMILES: C(=O)(C1N(CC2(C1)CCNCC2)C)N1CCN(c2c(Cl)cccc2)CC1
• Canonical SMILES: CN1CC2(CC1C(=O)N1CCN(CC1)c1ccccc1Cl)CCNCC2
• InChI: InChI=1S/C20H29ClN4O/c1-23-15-20(6-8-22-9-7-20)14-18(23)19(26)25-12-10-24(11-13-25)17-5-3-2-4-16(17)21/h2-5,18,22H,6-15H2,1H3
• InChIKey: QTRDLABMPSPUKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-chlorophenyl)piperazine-1-carbonyl]-2-methyl-2,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 3-[4-(2-chlorophenyl)piperazine-1-carbonyl]-2-methyl-2,8-diazaspiro[4.5]decane
• Synonyms: 3-{[4-(2-chlorophenyl)-1-piperazinyl]carbonyl}-2-methyl-2,8-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -2.0183043
• Log P: 1.87163
• Molar Refractivity: 106.4279 cm^3
• Polarizability: 41.19275 Å^3
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.24331

供应商提供(Chembridge)

• Log P: 1.96
• LOG S: -3.62
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 1