2-(3-methylbut-2-en-1-yl)-8-[3-(pyridin-4-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 832448
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)CCc1ccncc1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)C(=O)CCc1ccncc1)C
• InChI: InChI=1S/C21H29N3O2/c1-17(2)7-12-24-16-21(15-20(24)26)8-13-23(14-9-21)19(25)4-3-18-5-10-22-11-6-18/h5-7,10-11H,3-4,8-9,12-16H2,1-2H3
• InChIKey: JMWHEEKLTHUEQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylbut-2-en-1-yl)-8-[3-(pyridin-4-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 2-(3-methylbut-2-en-1-yl)-8-[3-(pyridin-4-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 2-(3-methyl-2-buten-1-yl)-8-[3-(4-pyridinyl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1629544
• LogD (pH = 7.4): 1.2777797
• Log P: 1.2795206
• Molar Refractivity: 103.1046 cm^3
• Polarizability: 39.609947 Å^3
• Polar Surface Area: 53.51 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: 2.34
• LOG S: -2.49
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 5