1-[7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-3-methylbut-2-en-1-one

• ChemBase ID: 828750
• Molecular Formular: C17H28N2O
• Molecular Mass: 276.41702
• Monoisotopic Mass: 276.22016353
• SMILES: N1(C(=O)C=C(C)C)CC2(CN(CC3CC3)CCC2)CC1
• Canonical SMILES: CC(=CC(=O)N1CCC2(C1)CCCN(C2)CC1CC1)C
• InChI: InChI=1S/C17H28N2O/c1-14(2)10-16(20)19-9-7-17(13-19)6-3-8-18(12-17)11-15-4-5-15/h10,15H,3-9,11-13H2,1-2H3
• InChIKey: DHPGRTMIABHNOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-3-methylbut-2-en-1-one
• IUPAC Traditional name: 1-[7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-3-methylbut-2-en-1-one
• Synonyms: 7-(cyclopropylmethyl)-2-(3-methyl-2-butenoyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.2795873
• LogD (pH = 7.4): -0.08618962
• Log P: 2.1317127
• Molar Refractivity: 83.5861 cm^3
• Polarizability: 32.353 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.98
• LOG S: -3.1
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3