1-benzyl-8-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 336090
• 分子式: C25H31N3O5
• 平均质量: 453.53074
• 单一同位素质量: 453.22637111
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(ccc(c1)OC)O)CC2)Cc1ccccc1)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(OC)ccc1O)Cc1ccccc1
• InChI: InChI=1S/C25H31N3O5/c1-32-15-14-27-23(30)25(28(24(27)31)17-19-6-4-3-5-7-19)10-12-26(13-11-25)18-20-16-21(33-2)8-9-22(20)29/h3-9,16,29H,10-15,17-18H2,1-2H3
• InChIKey: WHFCIPKJKYGJNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-8-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-8-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-8-(2-hydroxy-5-methoxybenzyl)-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• LogD (pH = 5.5): -0.98574203
• LogD (pH = 7.4): 0.6093853
• Log P: 1.5725104
• 摩尔折射率: 125.0432 cm^3
• 极化性: 48.32899 Å^3
• 极化表面积: 82.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 8.543787
• 质子受体: 6
• 质子供体: 1

Provided by Chembridge

• Log P: 2.2
• LOG S: -3.19
• 极化表面积: 82.55 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1