8-[(2-chlorophenyl)methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 359963
• 分子式: C24H28ClN3O3
• 平均质量: 441.95042
• 单一同位素质量: 441.18191945
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(Cl)cccc1)CC2)CC)Cc1cc(OC)ccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccccc1Cl)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H28ClN3O3/c1-3-28-23(30)27(16-18-7-6-9-20(15-18)31-2)22(29)24(28)11-13-26(14-12-24)17-19-8-4-5-10-21(19)25/h4-10,15H,3,11-14,16-17H2,1-2H3
• InChIKey: FOPYLFABYMUVAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-chlorophenyl)methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(2-chlorophenyl)methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2-chlorobenzyl)-1-ethyl-3-(3-methoxybenzyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0363533
• LogD (pH = 7.4): 2.800587
• Log P: 3.5042126
• 摩尔折射率: 121.5722 cm^3
• 极化性: 47.05119 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.76
• LOG S: -4.07
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4