8-{[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 711987
• 分子式: C18H22N2O4S
• 平均质量: 362.44328
• 单一同位素质量: 362.13002819
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1sc(C#CCO)cc1)CC2
• Canonical SMILES: OCC#Cc1ccc(s1)CN1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C18H22N2O4S/c1-19-16(22)11-15(17(23)24)18(19)6-8-20(9-7-18)12-14-5-4-13(25-14)3-2-10-21/h4-5,15,21H,6-12H2,1H3,(H,23,24)
• InChIKey: HJSGPDSONYHLSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-{[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-{[5-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]methyl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.184998
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2795393
• LogD (pH = 7.4): -2.3003666
• Log P: -2.269027
• 摩尔折射率: 92.3156 cm^3
• 极化性: 36.147366 Å^3
• 极化表面积: 81.08 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: 5
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.78
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5