9-(2-methoxyethyl)-1-methyl-4-[3-(methylsulfanyl)propyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 618701
• Molecular Formular: C17H33N3O2S
• Molecular Mass: 343.52782
• Monoisotopic Mass: 343.22934831
• SMILES: C12(N(CCN(C1)CCCSC)C)CCN(C(=O)CC2)CCOC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCCSC)CCN2C
• InChI: InChI=1S/C17H33N3O2S/c1-18-10-11-19(8-4-14-23-3)15-17(18)6-5-16(21)20(9-7-17)12-13-22-2/h4-15H2,1-3H3
• InChIKey: CIGAHWOMZQPKKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2-methoxyethyl)-1-methyl-4-[3-(methylsulfanyl)propyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 9-(2-methoxyethyl)-1-methyl-4-[3-(methylsulfanyl)propyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 9-(2-methoxyethyl)-1-methyl-4-[3-(methylthio)propyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.8124936
• LogD (pH = 7.4): -1.3658068
• Log P: 0.5145872
• Molar Refractivity: 98.5298 cm^3
• Polarizability: 38.59654 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.88
• LOG S: -2.46
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 7