7-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase编号: 616388
• 分子式: C17H21N3O5
• 平均质量: 347.36574
• 单一同位素质量: 347.14812079
• SMILES: c1(C(=O)N2CC3(C(=O)NC(=O)C3)CC2)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C17H21N3O5/c21-14-8-17(16(23)18-14)1-2-20(11-17)15(22)12-7-13(25-10-12)9-19-3-5-24-6-4-19/h7,10H,1-6,8-9,11H2,(H,18,21,23)
• InChIKey: RLJSPOQYYBOVKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC传统名: 7-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• 别名: 7-[5-(morpholin-4-ylmethyl)-3-furoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

理论计算性质

JChem

• Acid pKa: 10.110271
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4058099
• LogD (pH = 7.4): -1.0828319
• Log P: -1.0758168
• 摩尔折射率: 88.0766 cm^3
• 极化性: 33.574856 Å^3
• 极化表面积: 92.09 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: 6
• 质子供体: 1
• Log P: -1.62
• LOG S: -1.8
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 3