2-(3-methylbut-2-en-1-yl)-8-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 825485
• Molecular Formular: C20H29N3O
• Molecular Mass: 327.46376
• Monoisotopic Mass: 327.23106256
• SMILES: N1(C(=O)CC2(C1)CCN(CCc1ncccc1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)CCc1ccccn1)C
• InChI: InChI=1S/C20H29N3O/c1-17(2)6-12-23-16-20(15-19(23)24)8-13-22(14-9-20)11-7-18-5-3-4-10-21-18/h3-6,10H,7-9,11-16H2,1-2H3
• InChIKey: IJHFCJQXOHKFIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylbut-2-en-1-yl)-8-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 2-(3-methylbut-2-en-1-yl)-8-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 2-(3-methyl-2-buten-1-yl)-8-[2-(2-pyridinyl)ethyl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.251027
• LogD (pH = 7.4): 0.44264966
• Log P: 1.8166755
• Molar Refractivity: 98.3003 cm^3
• Polarizability: 38.021275 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.66
• LOG S: -2.56
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5