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

• ChemBase编号: 477767
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)c1c(C#N)cccc1)CC2)C(=O)C
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C19H21N3O4/c1-13(23)22-12-19(10-16(22)18(25)26)6-8-21(9-7-19)17(24)15-5-3-2-4-14(15)11-20/h2-5,16H,6-10,12H2,1H3,(H,25,26)
• InChIKey: ILRGZOJZLVPQHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4986737
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5569198
• LogD (pH = 7.4): -2.9397418
• Log P: 0.4360432
• 摩尔折射率: 93.6881 cm^3
• 极化性: 35.581676 Å^3
• 极化表面积: 101.71 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: 5
• 质子供体: 1
• Log P: -1.09
• LOG S: -2.44
• 极化表面积: 101.71 Å^2
• 可自由旋转的化学键: 2