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

• ChemBase编号: 725625
• 分子式: C28H37N3O4
• 平均质量: 479.61108
• 单一同位素质量: 479.27840668
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCC(c1oc(cc1)C)C)CCOC)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)CCC(c1ccc(o1)C)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H37N3O4/c1-20(25-9-8-21(2)35-25)10-13-29-14-11-28(12-15-29)26(32)31(27(33)30(28)16-17-34-3)24-18-22-6-4-5-7-23(22)19-24/h4-9,20,24H,10-19H2,1-3H3
• InChIKey: XRUHGAZZTJAVTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-8-[3-(5-methylfuran-2-yl)butyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-8-[3-(5-methylfuran-2-yl)butyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.009179044
• LogD (pH = 7.4): 1.5677241
• Log P: 3.2444756
• 摩尔折射率: 135.8561 cm^3
• 极化性: 52.23354 Å^3
• 极化表面积: 66.23 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: 3.58
• LOG S: -5.63
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 7