3-(2,3-dihydro-1H-inden-2-yl)-8-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 397489
• 分子式: C27H33N3O4
• 平均质量: 463.56862
• 单一同位素质量: 463.24710655
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C/C(=C/c1occc1)/C)CC2)CCOC)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C/C(=C/c1ccco1)/C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H33N3O4/c1-20(16-24-8-5-14-34-24)19-28-11-9-27(10-12-28)25(31)30(26(32)29(27)13-15-33-2)23-17-21-6-3-4-7-22(21)18-23/h3-8,14,16,23H,9-13,15,17-19H2,1-2H3/b20-16+
• InChIKey: UYWPPNDEJKPYRS-CAPFRKAQSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-8-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-8-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-8-[(2E)-3-(2-furyl)-2-methyl-2-propen-1-yl]-1-(2-methoxyethyl)-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): 0.35512158
• LogD (pH = 7.4): 2.1287704
• Log P: 2.9558961
• 摩尔折射率: 131.3254 cm^3
• 极化性: 50.37813 Å^3
• 极化表面积: 66.23 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: 2.98
• LOG S: -5.1
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 6