2-[1-(3-methylbutyl)-2,4-dioxo-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide

• ChemBase ID: 581525
• Molecular Formular: C18H27N5O3S
• Molecular Mass: 393.50368
• Monoisotopic Mass: 393.18346075
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nccs1)CC2)CCC(C)C)CC(=O)N
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nccs1)CC(=O)N)C
• InChI: InChI=1S/C18H27N5O3S/c1-13(2)3-7-23-17(26)22(11-14(19)24)16(25)18(23)4-8-21(9-5-18)12-15-20-6-10-27-15/h6,10,13H,3-5,7-9,11-12H2,1-2H3,(H2,19,24)
• InChIKey: SKTZOQGLIRTIBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3-methylbutyl)-2,4-dioxo-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• IUPAC Traditional name: 2-[1-(3-methylbutyl)-2,4-dioxo-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• Synonyms: 2-[1-(3-methylbutyl)-2,4-dioxo-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]dec-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.81537
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6842885
• LogD (pH = 7.4): -0.21127461
• Log P: -0.009523905
• Molar Refractivity: 101.8074 cm^3
• Polarizability: 39.51053 Å^3
• Polar Surface Area: 99.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.48
• LOG S: -1.86
• Polar Surface Area: 99.84 Å^2
• Rotatable Bonds: 6