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

• ChemBase编号: 844071
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)O)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)O)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H29N3O3/c1-2-27-24(31)28(21-15-19-5-3-4-6-20(19)16-21)23(30)25(27)11-13-26(14-12-25)17-18-7-9-22(29)10-8-18/h3-10,21,29H,2,11-17H2,1H3
• InChIKey: SXOFEZVSGMXVML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[(4-hydroxyphenyl)methyl]-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-[(4-hydroxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-(4-hydroxybenzyl)-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): 0.28263515
• LogD (pH = 7.4): 2.0332055
• Log P: 2.9067974
• 摩尔折射率: 120.0199 cm^3
• 极化性: 46.21744 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -5.0
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3