2-acetyl-8-(thiophene-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 615649
• 分子式: C16H20N2O4S
• 平均质量: 336.406
• 单一同位素质量: 336.11437813
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)c1cscc1)CC2)C(=O)C
• Canonical SMILES: O=C(c1ccsc1)N1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C16H20N2O4S/c1-11(19)18-10-16(8-13(18)15(21)22)3-5-17(6-4-16)14(20)12-2-7-23-9-12/h2,7,9,13H,3-6,8,10H2,1H3,(H,21,22)
• InChIKey: YIHGWMNZECSGTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-(thiophene-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-(thiophene-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-(3-thienylcarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4663455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6636316
• LogD (pH = 7.4): -3.0247812
• Log P: 0.36038896
• 摩尔折射率: 85.0723 cm^3
• 极化性: 32.473423 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: -0.18
• LOG S: -2.81
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 2