8-[(3-hydroxyphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 728390
• 分子式: C26H33N3O4
• 平均质量: 451.55792
• 单一同位素质量: 451.24710655
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(O)ccc1)CCc1ccc(cc1)OC)C(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)O)C(C)C
• InChI: InChI=1S/C26H33N3O4/c1-19(2)29-24(31)26(12-15-27(16-13-26)18-21-5-4-6-22(30)17-21)28(25(29)32)14-11-20-7-9-23(33-3)10-8-20/h4-10,17,19,30H,11-16,18H2,1-3H3
• InChIKey: RESUCPWWBROWMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-hydroxyphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(3-hydroxyphenyl)methyl]-3-isopropyl-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-hydroxybenzyl)-3-isopropyl-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.453719
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6524346
• LogD (pH = 7.4): 2.4210844
• Log P: 3.0898824
• 摩尔折射率: 127.9221 cm^3
• 极化性: 49.46767 Å^3
• 极化表面积: 73.32 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: 1
• Log P: 3.01
• LOG S: -4.71
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 5