8-[(5-ethylfuran-2-yl)methyl]-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 545774
• 分子式: C23H30N4O4
• 平均质量: 426.5087
• 单一同位素质量: 426.22670546
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1oc(cc1)CC)CC2)CCOC)Cc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(o1)CC)Cc1cccnc1
• InChI: InChI=1S/C23H30N4O4/c1-3-19-6-7-20(31-19)17-25-11-8-23(9-12-25)21(28)26(16-18-5-4-10-24-15-18)22(29)27(23)13-14-30-2/h4-7,10,15H,3,8-9,11-14,16-17H2,1-2H3
• InChIKey: BWCRHNMEFAQCNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-ethylfuran-2-yl)methyl]-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(5-ethylfuran-2-yl)methyl]-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(5-ethyl-2-furyl)methyl]-1-(2-methoxyethyl)-3-(3-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6098037
• LogD (pH = 7.4): 0.22969955
• Log P: 1.2187136
• 摩尔折射率: 116.5068 cm^3
• 极化性: 44.794342 Å^3
• 极化表面积: 79.12 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 1.53
• LOG S: -2.8
• 极化表面积: 79.12 Å^2