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

• ChemBase ID: 772352
• Molecular Formular: C21H25ClN2OS
• Molecular Mass: 388.954
• Monoisotopic Mass: 388.13761211
• SMILES: c1(C(=O)N2CC3(CN(Cc4cc(ccc4)C)CCC3)CC2)c(ccs1)Cl
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1sccc1Cl
• InChI: InChI=1S/C21H25ClN2OS/c1-16-4-2-5-17(12-16)13-23-9-3-7-21(14-23)8-10-24(15-21)20(25)19-18(22)6-11-26-19/h2,4-6,11-12H,3,7-10,13-15H2,1H3
• InChIKey: LBZNBIRLEXVJDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorothiophene-2-carbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-(3-chlorothiophene-2-carbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane
• Synonyms: 2-[(3-chloro-2-thienyl)carbonyl]-7-(3-methylbenzyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4093732
• LogD (pH = 7.4): 3.033857
• Log P: 4.573841
• Molar Refractivity: 109.0599 cm^3
• Polarizability: 41.72234 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.56
• LOG S: -5.26
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3