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

• ChemBase编号: 818692
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: c1(C(=O)N2CCC3(CN(C(C(=O)O)C3)CCC)CC2)c(oc(c1)C)C
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C19H28N2O4/c1-4-7-21-12-19(11-16(21)18(23)24)5-8-20(9-6-19)17(22)15-10-13(2)25-14(15)3/h10,16H,4-9,11-12H2,1-3H3,(H,23,24)
• InChIKey: GONIAPAGFPNEIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,5-dimethylfuran-3-carbonyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(2,5-dimethylfuran-3-carbonyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(2,5-dimethyl-3-furoyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2565655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9590868
• LogD (pH = 7.4): -0.9592953
• Log P: -0.959079
• 摩尔折射率: 95.7807 cm^3
• 极化性: 36.280735 Å^3
• 极化表面积: 73.99 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: 2.08
• LOG S: -5.59
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 4