8-[(3-ethoxy-2-hydroxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 361070
• 分子式: C28H37N3O5
• 平均质量: 495.61048
• 单一同位素质量: 495.2733213
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(c(OCC)ccc1)O)CC2)CC(C)C)Cc1ccc(cc1)OC
• Canonical SMILES: CCOc1cccc(c1O)CN1CCC2(CC1)C(=O)N(C(=O)N2CC(C)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C28H37N3O5/c1-5-36-24-8-6-7-22(25(24)32)19-29-15-13-28(14-16-29)26(33)30(27(34)31(28)17-20(2)3)18-21-9-11-23(35-4)12-10-21/h6-12,20,32H,5,13-19H2,1-4H3
• InChIKey: KKDDTUMVVFDLGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-ethoxy-2-hydroxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(3-ethoxy-2-hydroxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-ethoxy-2-hydroxybenzyl)-1-isobutyl-3-(4-methoxybenzyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 8.588399
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.49742416
• LogD (pH = 7.4): 2.088847
• Log P: 3.085587
• 摩尔折射率: 138.9557 cm^3
• 极化性: 53.830772 Å^3
• 极化表面积: 82.55 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.63
• LOG S: -4.68
• 极化表面积: 82.55 Å^2
• 可自由旋转的化学键: 5