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

• ChemBase编号: 701231
• 分子式: C26H31N3O4
• 平均质量: 449.54204
• 单一同位素质量: 449.23145649
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)O)CCOC)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)O)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H31N3O4/c1-33-15-14-28-25(32)29(22-16-20-4-2-3-5-21(20)17-22)24(31)26(28)10-12-27(13-11-26)18-19-6-8-23(30)9-7-19/h2-9,22,30H,10-18H2,1H3
• InChIKey: JBCIEEHGOJCOTN-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-methoxyethyl)-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-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-8-(4-hydroxybenzyl)-1-(2-methoxyethyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12114739
• LogD (pH = 7.4): 1.6294231
• Log P: 2.503014
• 摩尔折射率: 126.3148 cm^3
• 极化性: 48.75515 Å^3
• 极化表面积: 73.32 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: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -4.66
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 5