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

• ChemBase编号: 333858
• 分子式: C26H37N3O4
• 平均质量: 455.58968
• 单一同位素质量: 455.27840668
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC1CC=CCC1)CCc1ccc(cc1)OC)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)CC1CCC=CC1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C26H37N3O4/c1-32-19-18-28-24(30)26(13-16-27(17-14-26)20-22-6-4-3-5-7-22)29(25(28)31)15-12-21-8-10-23(33-2)11-9-21/h3-4,8-11,22H,5-7,12-20H2,1-2H3
• InChIKey: FBXFDPJRENAWAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(cyclohex-3-en-1-ylmethyl)-3-(2-methoxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(cyclohex-3-en-1-ylmethyl)-3-(2-methoxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-cyclohexen-1-ylmethyl)-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): -0.6434948
• LogD (pH = 7.4): 0.29568768
• Log P: 2.8129342
• 摩尔折射率: 130.0663 cm^3
• 极化性: 50.045696 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: 3.32
• LOG S: -3.63
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7