1-ethyl-8-[3-(5-methylfuran-2-yl)butyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 459878
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCC(c1oc(cc1)C)C)CC)Cc1ncccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)CCC(c1ccc(o1)C)C)Cc1ccccn1
• InChI: InChI=1S/C24H32N4O3/c1-4-28-23(30)27(17-20-7-5-6-13-25-20)22(29)24(28)11-15-26(16-12-24)14-10-18(2)21-9-8-19(3)31-21/h5-9,13,18H,4,10-12,14-17H2,1-3H3
• InChIKey: WFNZBUDZKHRBPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1286397
• LogD (pH = 7.4): 0.44676945
• Log P: 2.1237419
• 摩尔折射率: 119.1473 cm^3
• 极化性: 45.850067 Å^3
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.22
• LOG S: -4.47
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 6