8-[3-(pyridin-4-yl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 730713
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: N1(C(=O)CCc2ccncc2)CCC2(CC(NC2)C(=O)O)CC1
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)C(=O)CCc1ccncc1
• InChI: InChI=1S/C17H23N3O3/c21-15(2-1-13-3-7-18-8-4-13)20-9-5-17(6-10-20)11-14(16(22)23)19-12-17/h3-4,7-8,14,19H,1-2,5-6,9-12H2,(H,22,23)
• InChIKey: GPEIXAHQVDFBNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(pyridin-4-yl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-[3-(pyridin-4-yl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[3-(4-pyridinyl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.7377721
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4110296
• LogD (pH = 7.4): -2.2962277
• Log P: -2.2951796
• 摩尔折射率: 84.8961 cm^3
• 极化性: 33.33689 Å^3
• 极化表面积: 82.53 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: 2
• Log P: -0.07
• LOG S: -3.54
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 4