1-benzyl-8-[(3-chloro-4-hydroxyphenyl)methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 466088
• 分子式: C24H28ClN3O4
• 平均质量: 457.94982
• 单一同位素质量: 457.17683407
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(c(cc1)O)Cl)Cc1ccccc1)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(c(c1)Cl)O)Cc1ccccc1
• InChI: InChI=1S/C24H28ClN3O4/c1-32-14-13-27-22(30)24(28(23(27)31)17-18-5-3-2-4-6-18)9-11-26(12-10-24)16-19-7-8-21(29)20(25)15-19/h2-8,15,29H,9-14,16-17H2,1H3
• InChIKey: RTXUBJGGKUXGFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-8-[(3-chloro-4-hydroxyphenyl)methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-8-[(3-chloro-4-hydroxyphenyl)methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-8-(3-chloro-4-hydroxybenzyl)-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 8.193289
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6857862
• LogD (pH = 7.4): 2.2995899
• Log P: 2.4083772
• 摩尔折射率: 123.3848 cm^3
• 极化性: 47.70728 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: 2.83
• LOG S: -4.17
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 6