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

• ChemBase编号: 681929
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(c1ncc(C(=O)C)cc1)CC2)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)c1ccc(cn1)C(=O)C
• InChI: InChI=1S/C19H27N3O3/c1-3-8-22-13-19(11-16(22)18(24)25)6-9-21(10-7-19)17-5-4-15(12-20-17)14(2)23/h4-5,12,16H,3,6-11,13H2,1-2H3,(H,24,25)
• InChIKey: DBOUQLLFNFIQJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.3548428
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8598119
• LogD (pH = 7.4): -0.7556183
• Log P: -0.75492936
• 摩尔折射率: 97.0841 cm^3
• 极化性: 36.996025 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -5.44
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5