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

• ChemBase ID: 583047
• Molecular Formular: C17H29N3O2S
• Molecular Mass: 339.49606
• Monoisotopic Mass: 339.19804818
• SMILES: N1(C(=O)CCSC)CC2(N(CC1)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: CSCCC(=O)N1CCN(C2(C1)CCC(=O)N(CC2)CC=C)C
• InChI: InChI=1S/C17H29N3O2S/c1-4-9-19-10-8-17(7-5-15(19)21)14-20(12-11-18(17)2)16(22)6-13-23-3/h4H,1,5-14H2,2-3H3
• InChIKey: UZSQFKXIPSVFAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.6908172
• LogD (pH = 7.4): 0.035986155
• Log P: 0.5696139
• Molar Refractivity: 96.1641 cm^3
• Polarizability: 37.347527 Å^3
• Polar Surface Area: 43.86 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: 1.67
• LOG S: -3.1
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5