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

• ChemBase编号: 431454
• 分子式: C27H33N3O3
• 平均质量: 447.56922
• 单一同位素质量: 447.25219193
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)O)CC(C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)O)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C27H33N3O3/c1-19(2)17-29-26(33)30(23-15-21-5-3-4-6-22(21)16-23)25(32)27(29)11-13-28(14-12-27)18-20-7-9-24(31)10-8-20/h3-10,19,23,31H,11-18H2,1-2H3
• InChIKey: QBNXKXFJAPUYBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-8-[(4-hydroxyphenyl)methyl]-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-[(4-hydroxyphenyl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-8-(4-hydroxybenzyl)-1-isobutyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.534424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1701306
• LogD (pH = 7.4): 2.920701
• Log P: 3.7942927
• 摩尔折射率: 129.0155 cm^3
• 极化性: 49.901222 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.51
• LOG S: -5.45
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4