8-(5-chlorothiophene-2-carbonyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 517561
• 分子式: C15H17ClN2O4S
• 平均质量: 356.82448
• 单一同位素质量: 356.05975571
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)c1sc(cc1)Cl)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)c1ccc(s1)Cl)C
• InChI: InChI=1S/C15H17ClN2O4S/c1-17-12(19)8-9(14(21)22)15(17)4-6-18(7-5-15)13(20)10-2-3-11(16)23-10/h2-3,9H,4-8H2,1H3,(H,21,22)
• InChIKey: MWBYIXMOCDAEKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-chlorothiophene-2-carbonyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-(5-chlorothiophene-2-carbonyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[(5-chloro-2-thienyl)carbonyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1015673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6749656
• LogD (pH = 7.4): -2.3606706
• Log P: 0.73728436
• 摩尔折射率: 84.3775 cm^3
• 极化性: 32.663124 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.8
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 2