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

• ChemBase编号: 336905
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(CCc1ncccc1)CC2)C(=O)C
• Canonical SMILES: CC(=O)N1CC2(CC1C(=O)O)CCN(CC2)CCc1ccccn1
• InChI: InChI=1S/C18H25N3O3/c1-14(22)21-13-18(12-16(21)17(23)24)6-10-20(11-7-18)9-5-15-4-2-3-8-19-15/h2-4,8,16H,5-7,9-13H2,1H3,(H,23,24)
• InChIKey: CELGVHWMHDSLSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9807847
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4168901
• LogD (pH = 7.4): -2.4161844
• Log P: -2.4092562
• 摩尔折射率: 89.6577 cm^3
• 极化性: 35.099586 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.04
• LOG S: -1.66
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4