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

• ChemBase编号: 819464
• 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(Cc1nc(sc1)CC)CC2)C(=O)C
• Canonical SMILES: CCc1scc(n1)CN1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C17H25N3O3S/c1-3-15-18-13(10-24-15)9-19-6-4-17(5-7-19)8-14(16(22)23)20(11-17)12(2)21/h10,14H,3-9,11H2,1-2H3,(H,22,23)
• InChIKey: YPKHWQQXZDVFOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-[(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: 3.3538992
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9314557
• LogD (pH = 7.4): -2.1510496
• Log P: -1.934089
• 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: 0.43
• LOG S: -2.13
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4