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

• ChemBase编号: 707580
• 分子式: C26H36N4O3
• 平均质量: 452.58904
• 单一同位素质量: 452.27874103
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCC(c1oc(cc1)C)C)CC(C)C)Cc1ncccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)CCC(c1ccc(o1)C)C)Cc1ccccn1)C
• InChI: InChI=1S/C26H36N4O3/c1-19(2)17-30-25(32)29(18-22-7-5-6-13-27-22)24(31)26(30)11-15-28(16-12-26)14-10-20(3)23-9-8-21(4)33-23/h5-9,13,19-20H,10-12,14-18H2,1-4H3
• InChIKey: OCFMRERQRDWOOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(5-methylfuran-2-yl)butyl]-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[3-(5-methylfuran-2-yl)butyl]-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-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): -0.24114434
• LogD (pH = 7.4): 1.3342649
• Log P: 3.011237
• 摩尔折射率: 128.1429 cm^3
• 极化性: 49.52878 Å^3
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.15
• LOG S: -5.05
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 7