2-(prop-2-en-1-yl)-9-(1,3-thiazol-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 648959
• Molecular Formular: C16H23N3OS
• Molecular Mass: 305.43832
• Monoisotopic Mass: 305.15618337
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1ncsc1)CC2)CC=C
• Canonical SMILES: C=CCN1CC2(CCN(CC2)Cc2cscn2)CCC1=O
• InChI: InChI=1S/C16H23N3OS/c1-2-7-19-12-16(4-3-15(19)20)5-8-18(9-6-16)10-14-11-21-13-17-14/h2,11,13H,1,3-10,12H2
• InChIKey: DJHSJUJBZITBFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(prop-2-en-1-yl)-9-(1,3-thiazol-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(prop-2-en-1-yl)-9-(1,3-thiazol-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-allyl-9-(1,3-thiazol-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.500916
• LogD (pH = 7.4): 1.0288897
• Log P: 1.2707005
• Molar Refractivity: 85.6117 cm^3
• Polarizability: 33.078854 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.0
• LOG S: -2.28
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4