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

• ChemBase编号: 455995
• 分子式: C27H35N3O4
• 平均质量: 465.5845
• 单一同位素质量: 465.26275662
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCc1ccccc1)CCc1ccc(cc1)OC)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)CCc1ccccc1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C27H35N3O4/c1-33-21-20-29-25(31)27(14-18-28(19-15-27)16-12-22-6-4-3-5-7-22)30(26(29)32)17-13-23-8-10-24(34-2)11-9-23/h3-11H,12-21H2,1-2H3
• InChIKey: QXQUIPVFRNJFRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-8-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2-methoxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-8-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2-methoxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-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): -0.17983037
• LogD (pH = 7.4): 1.3575281
• Log P: 3.0737069
• 摩尔折射率: 132.5723 cm^3
• 极化性: 51.322937 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: 3.25
• LOG S: -3.88
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 8