8-(5-acetylpyridin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 823827
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(c1ncc(C(=O)C)cc1)CC2)C
• Canonical SMILES: CC(=O)c1ccc(nc1)N1CCC2(CC1)CC(N(C2)C)C(=O)O
• InChI: InChI=1S/C17H23N3O3/c1-12(21)13-3-4-15(18-10-13)20-7-5-17(6-8-20)9-14(16(22)23)19(2)11-17/h3-4,10,14H,5-9,11H2,1-2H3,(H,22,23)
• InChIKey: KBQBCLGDOBMJFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-acetylpyridin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(5-acetylpyridin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(5-acetyl-2-pyridinyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2170253
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7390729
• LogD (pH = 7.4): -1.6352696
• Log P: -1.6357951
• 摩尔折射率: 87.8115 cm^3
• 极化性: 33.322796 Å^3
• 极化表面积: 73.74 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: 0.87
• LOG S: -4.33
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3