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

• ChemBase编号: 436281
• 分子式: C28H37N3O4
• 平均质量: 479.61108
• 单一同位素质量: 479.27840668
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CCc1ccccc1)C)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C(CCc1ccccc1)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C28H37N3O4/c1-22(12-13-23-8-5-4-6-9-23)29-16-14-28(15-17-29)26(32)30(27(33)31(28)18-19-34-2)21-24-10-7-11-25(20-24)35-3/h4-11,20,22H,12-19,21H2,1-3H3
• InChIKey: AGDRYJUEPNPVSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-(4-phenylbutan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-(4-phenylbutan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(3-methoxybenzyl)-1-(2-methoxyethyl)-8-(1-methyl-3-phenylpropyl)-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): 0.24855258
• LogD (pH = 7.4): 1.4929804
• Log P: 3.6461892
• 摩尔折射率: 136.8371 cm^3
• 极化性: 53.162796 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.57
• LOG S: -4.26
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 8