3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 579144
• 分子式: C28H33N3O3
• 平均质量: 459.57992
• 单一同位素质量: 459.25219193
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C/C=C/c1ccc(cc1)OC)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C/C=C/c1ccc(cc1)OC)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H33N3O3/c1-3-30-27(33)31(24-19-22-8-4-5-9-23(22)20-24)26(32)28(30)14-17-29(18-15-28)16-6-7-21-10-12-25(34-2)13-11-21/h4-13,24H,3,14-20H2,1-2H3/b7-6+
• InChIKey: UFCUJPGQRWYUSY-VOTSOKGWSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-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): 1.1781771
• LogD (pH = 7.4): 2.9497821
• Log P: 3.8984003
• 摩尔折射率: 134.8208 cm^3
• 极化性: 51.65172 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.58
• LOG S: -5.56
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4