2-(4-chlorobenzoyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 772805
• Molecular Formular: C21H22ClN3O2
• Molecular Mass: 383.87128
• Monoisotopic Mass: 383.14005464
• SMILES: C12(C(=O)N(Cc3cnccc3)CCC2)CN(C(=O)c2ccc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(cc1)C(=O)N1CCC2(C1)CCCN(C2=O)Cc1cccnc1
• InChI: InChI=1S/C21H22ClN3O2/c22-18-6-4-17(5-7-18)19(26)25-12-9-21(15-25)8-2-11-24(20(21)27)14-16-3-1-10-23-13-16/h1,3-7,10,13H,2,8-9,11-12,14-15H2
• InChIKey: YDCNSENTOWAKDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorobenzoyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-(4-chlorobenzoyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-(4-chlorobenzoyl)-7-(3-pyridinylmethyl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.261718
• LogD (pH = 7.4): 2.332983
• Log P: 2.3339927
• Molar Refractivity: 104.8032 cm^3
• Polarizability: 40.059734 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: 1.64
• LOG S: -4.07
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3