1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-(propan-2-ylsulfanyl)ethan-1-one

• ChemBase ID: 514063
• Molecular Formular: C15H29N3OS
• Molecular Mass: 299.47526
• Monoisotopic Mass: 299.20313356
• SMILES: C12(N(CCN(C2)C)C)CCN(C(=O)CSC(C)C)CC1
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)C(=O)CSC(C)C)C
• InChI: InChI=1S/C15H29N3OS/c1-13(2)20-11-14(19)18-7-5-15(6-8-18)12-16(3)9-10-17(15)4/h13H,5-12H2,1-4H3
• InChIKey: ONGSSSKMIASEBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-(propan-2-ylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-(isopropylsulfanyl)ethanone
• Synonyms: 9-[(isopropylthio)acetyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.8031158
• LogD (pH = 7.4): -1.2000734
• Log P: 0.3941599
• Molar Refractivity: 87.3961 cm^3
• Polarizability: 34.226093 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.27
• LOG S: -2.47
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3