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

• ChemBase编号: 408328
• 分子式: C29H39N3O3
• 平均质量: 477.63826
• 单一同位素质量: 477.29914212
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCC(c1oc(cc1)C)C)CC(C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)CCC(c1ccc(o1)C)C)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C29H39N3O3/c1-20(2)19-31-28(34)32(25-17-23-7-5-6-8-24(23)18-25)27(33)29(31)12-15-30(16-13-29)14-11-21(3)26-10-9-22(4)35-26/h5-10,20-21,25H,11-19H2,1-4H3
• InChIKey: WUECYUKWPQBZIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-8-[3-(5-methylfuran-2-yl)butyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-8-[3-(5-methylfuran-2-yl)butyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-1-isobutyl-8-[3-(5-methyl-2-furyl)butyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3004572
• LogD (pH = 7.4): 2.8590019
• Log P: 4.535754
• 摩尔折射率: 138.5568 cm^3
• 极化性: 53.37721 Å^3
• 极化表面积: 57.0 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: 4
• 质子供体: 0
• Log P: 4.77
• LOG S: -6.66
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 6