1-ethyl-8-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 767937
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: N1C(=O)N(C2(C1=O)CCN(C(=O)CCc1c(ncs1)C)CC2)CC
• Canonical SMILES: CCN1C(=O)NC(=O)C21CCN(CC2)C(=O)CCc1scnc1C
• InChI: InChI=1S/C16H22N4O3S/c1-3-20-15(23)18-14(22)16(20)6-8-19(9-7-16)13(21)5-4-12-11(2)17-10-24-12/h10H,3-9H2,1-2H3,(H,18,22,23)
• InChIKey: IYSYDNNSQIWVKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.453819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18671617
• LogD (pH = 7.4): -0.1867613
• Log P: -0.18637797
• 摩尔折射率: 89.5144 cm^3
• 极化性: 34.245106 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.26
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 4