1-methyl-9-(prop-2-en-1-yl)-4-[2-(pyridin-3-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 704219
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: N1(C(=O)Cc2cnccc2)CC2(N(CC1)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)Cc1cccnc1
• InChI: InChI=1S/C20H28N4O2/c1-3-10-23-11-8-20(7-6-18(23)25)16-24(13-12-22(20)2)19(26)14-17-5-4-9-21-15-17/h3-5,9,15H,1,6-8,10-14,16H2,2H3
• InChIKey: RFALFBRGZAMLHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-9-(prop-2-en-1-yl)-4-[2-(pyridin-3-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 1-methyl-9-(prop-2-en-1-yl)-4-[2-(pyridin-3-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 9-allyl-1-methyl-4-(3-pyridinylacetyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.1911867
• LogD (pH = 7.4): -0.3965368
• Log P: 0.12813795
• Molar Refractivity: 101.6479 cm^3
• Polarizability: 39.29529 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.02
• LOG S: -1.37
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 4