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

• ChemBase编号: 520964
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(OC)cccc1)CC2)CCC(C)C)CC
• Canonical SMILES: CCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccccc1OC)CCC(C)C
• InChI: InChI=1S/C22H33N3O3/c1-5-24-20(26)22(25(21(24)27)13-10-17(2)3)11-14-23(15-12-22)16-18-8-6-7-9-19(18)28-4/h6-9,17H,5,10-16H2,1-4H3
• InChIKey: OVCRJZQNKZYXNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-[(2-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-ethyl-8-[(2-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-ethyl-8-(2-methoxybenzyl)-1-(3-methylbutyl)-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): 0.04086413
• LogD (pH = 7.4): 1.8106086
• Log P: 2.7866127
• 摩尔折射率: 110.577 cm^3
• 极化性: 42.952766 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 3.26
• LOG S: -3.56
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4