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

• ChemBase编号: 398712
• 分子式: C24H30N4O5
• 平均质量: 454.5188
• 单一同位素质量: 454.22162008
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(c(cc1)OC)O)CCOC)Cc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(c(c1)O)OC)Cc1cccnc1
• InChI: InChI=1S/C24H30N4O5/c1-32-13-12-28-23(31)27(17-19-4-3-9-25-15-19)22(30)24(28)7-10-26(11-8-24)16-18-5-6-21(33-2)20(29)14-18/h3-6,9,14-15,29H,7-8,10-13,16-17H2,1-2H3
• InChIKey: GEMQPQIRWSGYDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-hydroxy-4-methoxyphenyl)methyl]-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(3-hydroxy-4-methoxyphenyl)methyl]-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-hydroxy-4-methoxybenzyl)-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: 9.859443
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4991262
• LogD (pH = 7.4): 0.32502195
• Log P: 0.88068163
• 摩尔折射率: 122.8863 cm^3
• 极化性: 47.450916 Å^3
• 极化表面积: 95.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.77
• 极化表面积: 95.44 Å^2
• 可自由旋转的化学键: 6