8-cyclopropanecarbonyl-2-(2-methylfuran-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 721971
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: N1(C(=O)c2c(occ2)C)C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2
• Canonical SMILES: OC(=O)C1CC2(CN1C(=O)c1ccoc1C)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C19H24N2O5/c1-12-14(4-9-26-12)17(23)21-11-19(10-15(21)18(24)25)5-7-20(8-6-19)16(22)13-2-3-13/h4,9,13,15H,2-3,5-8,10-11H2,1H3,(H,24,25)
• InChIKey: XQIPDMNDXVJOIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-cyclopropanecarbonyl-2-(2-methylfuran-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-cyclopropanecarbonyl-2-(2-methylfuran-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(cyclopropylcarbonyl)-2-(2-methyl-3-furoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9294696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.87776333
• LogD (pH = 7.4): -2.498572
• Log P: 0.6995501
• 摩尔折射率: 93.0288 cm^3
• 极化性: 35.38906 Å^3
• 极化表面积: 91.06 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: 0.33
• LOG S: -3.42
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 3