2-(5-chlorothiophene-2-carbonyl)-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase ID: 855856
• Molecular Formular: C20H22ClFN2OS
• Molecular Mass: 392.9178832
• Monoisotopic Mass: 392.11254023
• SMILES: N1(C(=O)c2sc(cc2)Cl)CC2(CN(Cc3ccc(F)cc3)CCC2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC2(C1)CCN(C2)C(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C20H22ClFN2OS/c21-18-7-6-17(26-18)19(25)24-11-9-20(14-24)8-1-10-23(13-20)12-15-2-4-16(22)5-3-15/h2-7H,1,8-14H2
• InChIKey: WPZRCONBYRHPKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chlorothiophene-2-carbonyl)-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-(5-chlorothiophene-2-carbonyl)-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane
• Synonyms: 2-[(5-chloro-2-thienyl)carbonyl]-7-(4-fluorobenzyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7702373
• LogD (pH = 7.4): 3.5438354
• Log P: 4.3691177
• Molar Refractivity: 103.395 cm^3
• Polarizability: 39.685974 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: 4.2
• LOG S: -4.7
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3