2-{1-ethyl-2,4-dioxo-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide

• ChemBase编号: 731954
• 分子式: C21H25N5O3S
• 平均质量: 427.5199
• 单一同位素质量: 427.16781069
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1sc(nc1)c1ccccc1)CC2)CC)CC(=O)N
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cnc(s1)c1ccccc1)CC(=O)N
• InChI: InChI=1S/C21H25N5O3S/c1-2-26-20(29)25(14-17(22)27)19(28)21(26)8-10-24(11-9-21)13-16-12-23-18(30-16)15-6-4-3-5-7-15/h3-7,12H,2,8-11,13-14H2,1H3,(H2,22,27)
• InChIKey: LIYJWIRWZUIEEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-ethyl-2,4-dioxo-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• IUPAC传统名: 2-{1-ethyl-2,4-dioxo-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• 别名: 2-{1-ethyl-2,4-dioxo-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]dec-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.69478
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9881641
• LogD (pH = 7.4): -0.22537112
• Log P: 0.8204092
• 摩尔折射率: 123.6925 cm^3
• 极化性: 44.204674 Å^3
• 极化表面积: 99.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.77
• 极化表面积: 99.84 Å^2
• 可自由旋转的化学键: 5