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

• ChemBase编号: 316456
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(c1ncc(C(=O)C)cc1)CC2
• Canonical SMILES: O=C(N1CC2(CC1C(=O)O)CCN(CC2)c1ccc(cn1)C(=O)C)C1CC1
• InChI: InChI=1S/C20H25N3O4/c1-13(24)15-4-5-17(21-11-15)22-8-6-20(7-9-22)10-16(19(26)27)23(12-20)18(25)14-2-3-14/h4-5,11,14,16H,2-3,6-10,12H2,1H3,(H,26,27)
• InChIKey: POZJUSNMODOMCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.550068
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.75434196
• LogD (pH = 7.4): -2.1681743
• Log P: -0.28774276
• 摩尔折射率: 99.4819 cm^3
• 极化性: 37.837532 Å^3
• 极化表面积: 90.81 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.46
• 极化表面积: 90.81 Å^2