2-acetyl-8-(2-ethylpyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 620858
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)c1cc(ncc1)CC)CC2)C(=O)C
• Canonical SMILES: CCc1nccc(c1)C(=O)N1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C19H25N3O4/c1-3-15-10-14(4-7-20-15)17(24)21-8-5-19(6-9-21)11-16(18(25)26)22(12-19)13(2)23/h4,7,10,16H,3,5-6,8-9,11-12H2,1-2H3,(H,25,26)
• InChIKey: MLOMRQSMNUSQLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-(2-ethylpyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-(2-ethylpyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-(2-ethylisonicotinoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.376505
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.753524
• LogD (pH = 7.4): -3.1638405
• Log P: -0.6154603
• 摩尔折射率: 95.028 cm^3
• 极化性: 36.45454 Å^3
• 极化表面积: 90.81 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: -0.57
• LOG S: -2.64
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 3