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

• ChemBase编号: 431016
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: N1(C(=O)c2cocc2)C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2
• Canonical SMILES: O=C(N1CC2(CC1C(=O)O)CCN(CC2)C(=O)C1CC1)c1ccoc1
• InChI: InChI=1S/C18H22N2O5/c21-15(12-1-2-12)19-6-4-18(5-7-19)9-14(17(23)24)20(11-18)16(22)13-3-8-25-10-13/h3,8,10,12,14H,1-2,4-7,9,11H2,(H,23,24)
• InChIKey: PTBWGRPBEKJUEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8258567
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1772488
• LogD (pH = 7.4): -2.7503338
• Log P: 0.49998876
• 摩尔折射率: 87.8791 cm^3
• 极化性: 33.634686 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: -0.13
• LOG S: -2.92
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 3