N-[(2,4-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carboxamide

• ChemBase ID: 544331
• Molecular Formular: C16H21Cl2N3O
• Molecular Mass: 342.26344
• Monoisotopic Mass: 341.10616767
• SMILES: N1(C(=O)NCc2c(cc(cc2)Cl)Cl)CC2(CC1)CCNCC2
• Canonical SMILES: Clc1ccc(c(c1)Cl)CNC(=O)N1CCC2(C1)CCNCC2
• InChI: InChI=1S/C16H21Cl2N3O/c17-13-2-1-12(14(18)9-13)10-20-15(22)21-8-5-16(11-21)3-6-19-7-4-16/h1-2,9,19H,3-8,10-11H2,(H,20,22)
• InChIKey: AOKBOGYGKDHNBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carboxamide
• IUPAC Traditional name: N-[(2,4-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carboxamide
• Synonyms: N-(2,4-dichlorobenzyl)-2,8-diazaspiro[4.5]decane-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.779997
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.9714164
• LogD (pH = 7.4): -0.28400037
• Log P: 2.2485838
• Molar Refractivity: 89.6958 cm^3
• Polarizability: 34.92062 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.85
• LOG S: -4.13
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 2