2-(3-chlorothiophene-2-carbonyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 712869
• Molecular Formular: C19H20ClN3O2S
• Molecular Mass: 389.899
• Monoisotopic Mass: 389.09647558
• SMILES: c1(C(=O)N2CC3(C(=O)N(Cc4cnccc4)CCC3)CC2)c(ccs1)Cl
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1sccc1Cl)Cc1cccnc1
• InChI: InChI=1S/C19H20ClN3O2S/c20-15-4-10-26-16(15)17(24)23-9-6-19(13-23)5-2-8-22(18(19)25)12-14-3-1-7-21-11-14/h1,3-4,7,10-11H,2,5-6,8-9,12-13H2
• InChIKey: JCPPAAPJJPPJBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorothiophene-2-carbonyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-(3-chlorothiophene-2-carbonyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-[(3-chloro-2-thienyl)carbonyl]-7-(3-pyridinylmethyl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1745994
• LogD (pH = 7.4): 2.2458644
• Log P: 2.246874
• Molar Refractivity: 101.6931 cm^3
• Polarizability: 38.80567 Å^3
• Polar Surface Area: 53.51 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: 1.39
• LOG S: -3.72
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3