2-[(5-methylpyrazin-2-yl)methyl]-8-(1,3-thiazol-2-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 858783
• Molecular Formular: C18H23N5OS
• Molecular Mass: 357.47312
• Monoisotopic Mass: 357.16233138
• SMILES: c1(N2CC3(CN(C(=O)CC3)Cc3ncc(nc3)C)CCC2)nccs1
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCCN(C2)c1nccs1
• InChI: InChI=1S/C18H23N5OS/c1-14-9-21-15(10-20-14)11-23-13-18(5-3-16(23)24)4-2-7-22(12-18)17-19-6-8-25-17/h6,8-10H,2-5,7,11-13H2,1H3
• InChIKey: UOYBIAWEMBQQJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-methylpyrazin-2-yl)methyl]-8-(1,3-thiazol-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[(5-methylpyrazin-2-yl)methyl]-8-(1,3-thiazol-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[(5-methyl-2-pyrazinyl)methyl]-8-(1,3-thiazol-2-yl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9649526
• LogD (pH = 7.4): 0.96673083
• Log P: 0.9667536
• Molar Refractivity: 96.5445 cm^3
• Polarizability: 36.99633 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.24
• LOG S: -3.32
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3