2-(2-chloropyridine-4-carbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase ID: 823025
• Molecular Formular: C22H26ClN3O
• Molecular Mass: 383.91434
• Monoisotopic Mass: 383.17644015
• SMILES: N1(C(=O)c2cc(ncc2)Cl)CC2(CN(Cc3cc(ccc3)C)CCC2)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1ccnc(c1)Cl
• InChI: InChI=1S/C22H26ClN3O/c1-17-4-2-5-18(12-17)14-25-10-3-7-22(15-25)8-11-26(16-22)21(27)19-6-9-24-20(23)13-19/h2,4-6,9,12-13H,3,7-8,10-11,14-16H2,1H3
• InChIKey: RQGJNIZLXRHCNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloropyridine-4-carbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-(2-chloropyridine-4-carbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane
• Synonyms: 2-(2-chloroisonicotinoyl)-7-(3-methylbenzyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.46744302
• LogD (pH = 7.4): 2.065353
• Log P: 3.6634645
• Molar Refractivity: 111.0744 cm^3
• Polarizability: 42.19076 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.67
• LOG S: -4.47
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3