2-[3-oxo-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 646679
• Molecular Formular: C19H23N5O2S
• Molecular Mass: 385.48322
• Monoisotopic Mass: 385.157246
• SMILES: n1c(scc1C(=O)N)N1CCC2(CN(C(=O)CC2)Cc2cnccc2)CC1
• Canonical SMILES: O=C1CCC2(CN1Cc1cccnc1)CCN(CC2)c1scc(n1)C(=O)N
• InChI: InChI=1S/C19H23N5O2S/c20-17(26)15-12-27-18(22-15)23-8-5-19(6-9-23)4-3-16(25)24(13-19)11-14-2-1-7-21-10-14/h1-2,7,10,12H,3-6,8-9,11,13H2,(H2,20,26)
• InChIKey: VYNDEFXFMRRLLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-oxo-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-[3-oxo-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]-1,3-thiazole-4-carboxamide
• Synonyms: 2-[3-oxo-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undec-9-yl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.217935
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9798915
• LogD (pH = 7.4): 1.0511575
• Log P: 1.052167
• Molar Refractivity: 103.4925 cm^3
• Polarizability: 38.999676 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.82
• LOG S: -1.32
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4