8-acetyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 484975
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)C)CC2)Cc1nc(sc1)CC
• Canonical SMILES: CCc1scc(n1)CN1CC2(CC1C(=O)O)CCN(CC2)C(=O)C
• InChI: InChI=1S/C17H25N3O3S/c1-3-15-18-13(10-24-15)9-20-11-17(8-14(20)16(22)23)4-6-19(7-5-17)12(2)21/h10,14H,3-9,11H2,1-2H3,(H,22,23)
• InChIKey: QTSWNWIBSYANCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-acetyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-acetyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-acetyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.9091082
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9087855
• LogD (pH = 7.4): -1.9546903
• Log P: -1.9085555
• 摩尔折射率: 91.3912 cm^3
• 极化性: 35.65461 Å^3
• 极化表面积: 73.74 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: 5
• 质子供体: 1
• Log P: 0.53
• LOG S: -4.29
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4