8-(5-methylthiophene-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 777700
• Molecular Formular: C21H25N3O2S
• Molecular Mass: 383.5071
• Monoisotopic Mass: 383.16674806
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)Cc3cnccc3)CCC2)cc(sc1)C
• Canonical SMILES: Cc1scc(c1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C21H25N3O2S/c1-16-10-18(13-27-16)20(26)23-9-3-6-21(14-23)7-5-19(25)24(15-21)12-17-4-2-8-22-11-17/h2,4,8,10-11,13H,3,5-7,9,12,14-15H2,1H3
• InChIKey: VNEXYQVPTKSNRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(5-methylthiophene-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(5-methylthiophene-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-[(5-methyl-3-thienyl)carbonyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.172518
• LogD (pH = 7.4): 2.2437828
• Log P: 2.2447925
• Molar Refractivity: 106.5557 cm^3
• Polarizability: 40.458412 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: 1.5
• LOG S: -1.98
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3