8-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 645748
• 分子式: C25H32N4O6
• 平均质量: 484.54478
• 单一同位素质量: 484.23218476
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cc(c(c(c1)OC)O)OC)CC2)CCOC)Cc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc(OC)c(c(c1)OC)O)Cc1cccnc1
• InChI: InChI=1S/C25H32N4O6/c1-33-12-11-29-24(32)28(17-18-5-4-8-26-15-18)23(31)25(29)6-9-27(10-7-25)16-19-13-20(34-2)22(30)21(14-19)35-3/h4-5,8,13-15,30H,6-7,9-12,16-17H2,1-3H3
• InChIKey: AGQXLURAXCLRJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(4-hydroxy-3,5-dimethoxybenzyl)-1-(2-methoxyethyl)-3-(3-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.370721
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.7060257
• LogD (pH = 7.4): 0.1163175
• Log P: 0.5926735
• 摩尔折射率: 129.3495 cm^3
• 极化性: 49.990284 Å^3
• 极化表面积: 104.67 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: 8
• 质子供体: 1
• Log P: 0.29
• LOG S: -2.37
• 极化表面积: 104.67 Å^2
• 可自由旋转的化学键: 6