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

• ChemBase编号: 838187
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(OC)ccc1)CC)C
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)OC)C
• InChI: InChI=1S/C18H25N3O3/c1-4-21-17(23)19(2)16(22)18(21)8-10-20(11-9-18)13-14-6-5-7-15(12-14)24-3/h5-7,12H,4,8-11,13H2,1-3H3
• InChIKey: XQRJTCFRPDJJBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-[(3-methoxyphenyl)methyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-[(3-methoxyphenyl)methyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-(3-methoxybenzyl)-3-methyl-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): -1.6799587
• LogD (pH = 7.4): 0.07517331
• Log P: 1.1756947
• 摩尔折射率: 92.1548 cm^3
• 极化性: 35.5945 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.27
• LOG S: -1.84
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2