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

• ChemBase编号: 351567
• 分子式: C26H33N3O4
• 平均质量: 451.55792
• 单一同位素质量: 451.24710655
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCc1ccccc1)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)CCc1ccccc1)Cc1cccc(c1)OC
• InChI: InChI=1S/C26H33N3O4/c1-32-18-17-29-25(31)28(20-22-9-6-10-23(19-22)33-2)24(30)26(29)12-15-27(16-13-26)14-11-21-7-4-3-5-8-21/h3-10,19H,11-18,20H2,1-2H3
• InChIKey: MWXLDERYIHVLHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4684911
• LogD (pH = 7.4): 1.0688679
• Log P: 2.7850456
• 摩尔折射率: 127.8173 cm^3
• 极化性: 49.480003 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.6
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7