8-[2-(thiophen-3-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 498513
• 分子式: C15H20N2O3S
• 平均质量: 308.3959
• 单一同位素质量: 308.11946351
• SMILES: N1(C(=O)Cc2cscc2)CCC2(CC(NC2)C(=O)O)CC1
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)C(=O)Cc1cscc1
• InChI: InChI=1S/C15H20N2O3S/c18-13(7-11-1-6-21-9-11)17-4-2-15(3-5-17)8-12(14(19)20)16-10-15/h1,6,9,12,16H,2-5,7-8,10H2,(H,19,20)
• InChIKey: XCJCODAPGVKKBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(thiophen-3-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-[2-(thiophen-3-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(3-thienylacetyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.719276
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7409235
• LogD (pH = 7.4): -1.7409492
• Log P: -1.740885
• 摩尔折射率: 79.5578 cm^3
• 极化性: 31.07938 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.58
• LOG S: -4.01
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3