2-acetyl-8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 528050
• 分子式: C18H22N2O5S
• 平均质量: 378.44268
• 单一同位素质量: 378.12494281
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)c1sc(cc1)C(=O)C)CC2)C(=O)C
• Canonical SMILES: O=C(c1ccc(s1)C(=O)C)N1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C18H22N2O5S/c1-11(21)14-3-4-15(26-14)16(23)19-7-5-18(6-8-19)9-13(17(24)25)20(10-18)12(2)22/h3-4,13H,5-10H2,1-2H3,(H,24,25)
• InChIKey: NWPJHFATYNNFGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-[(5-acetyl-2-thienyl)carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8874602
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4348723
• LogD (pH = 7.4): -3.037111
• Log P: 0.18291533
• 摩尔折射率: 95.0433 cm^3
• 极化性: 36.263344 Å^3
• 极化表面积: 94.99 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: 5
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.97
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 3