1-{1-methyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-(1,3-thiazol-4-yl)ethan-1-one

• ChemBase ID: 335062
• Molecular Formular: C14H22N4OS
• Molecular Mass: 294.41568
• Monoisotopic Mass: 294.15143234
• SMILES: N1(C(=O)Cc2ncsc2)CC2(N(CC1)C)CCNCC2
• Canonical SMILES: O=C(N1CCN(C2(C1)CCNCC2)C)Cc1cscn1
• InChI: InChI=1S/C14H22N4OS/c1-17-6-7-18(10-14(17)2-4-15-5-3-14)13(19)8-12-9-20-11-16-12/h9,11,15H,2-8,10H2,1H3
• InChIKey: JYWKFPUKFCUMCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-methyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-(1,3-thiazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-{1-methyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-(1,3-thiazol-4-yl)ethanone
• Synonyms: 1-methyl-4-(1,3-thiazol-4-ylacetyl)-1,4,9-triazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.2947383
• LogD (pH = 7.4): -2.75446
• Log P: -0.2893068
• Molar Refractivity: 79.9137 cm^3
• Polarizability: 31.176456 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.11
• LOG S: -2.75
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 2