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

• ChemBase编号: 551272
• 分子式: C23H35N3O4
• 平均质量: 417.5417
• 单一同位素质量: 417.26275662
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(C)C)CCc1ccc(cc1)OC)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)CC(C)C)CCc1ccc(cc1)OC
• InChI: InChI=1S/C23H35N3O4/c1-18(2)17-24-13-10-23(11-14-24)21(27)25(15-16-29-3)22(28)26(23)12-9-19-5-7-20(30-4)8-6-19/h5-8,18H,9-17H2,1-4H3
• InChIKey: BUJYJQFNCJROLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-8-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2-methoxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-8-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-isobutyl-3-(2-methoxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-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): -1.0818385
• LogD (pH = 7.4): 0.19840464
• Log P: 2.3048756
• 摩尔折射率: 116.9489 cm^3
• 极化性: 45.49543 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: 2.62
• LOG S: -2.78
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6