2-[(2,3-dichloro-4-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane

• ChemBase ID: 862792
• Molecular Formular: C16H22Cl2N2
• Molecular Mass: 313.26528
• Monoisotopic Mass: 312.11600407
• SMILES: c1(c(c(c(cc1)C)Cl)Cl)CN1CC2(CC1)CCNCC2
• Canonical SMILES: Cc1ccc(c(c1Cl)Cl)CN1CCC2(C1)CCNCC2
• InChI: InChI=1S/C16H22Cl2N2/c1-12-2-3-13(15(18)14(12)17)10-20-9-6-16(11-20)4-7-19-8-5-16/h2-3,19H,4-11H2,1H3
• InChIKey: ZXFJRHUVWRZRKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,3-dichloro-4-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-[(2,3-dichloro-4-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane
• Synonyms: 2-(2,3-dichloro-4-methylbenzyl)-2,8-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0876281
• LogD (pH = 7.4): 0.15577473
• Log P: 3.6449802
• Molar Refractivity: 86.8924 cm^3
• Polarizability: 34.018578 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.68
• LOG S: -3.62
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2