2-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 359071
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)CCOC)CC2)c(nc(s1)N)CC
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)c1sc(nc1CC)N
• InChI: InChI=1S/C17H26N4O3S/c1-3-12-13(25-16(18)19-12)14(22)21-8-6-17(11-21)5-4-7-20(15(17)23)9-10-24-2/h3-11H2,1-2H3,(H2,18,19)
• InChIKey: QHDYKMZWQGVKDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(2-amino-4-ethyl-1,3-thiazol-5-yl)carbonyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.809792
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.65262294
• LogD (pH = 7.4): 0.65460867
• Log P: 0.65463406
• 摩尔折射率: 96.9708 cm^3
• 极化性: 36.48783 Å^3
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.33
• LOG S: -2.9
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 5