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

• ChemBase编号: 437698
• 分子式: C24H31N3O5
• 平均质量: 441.52004
• 单一同位素质量: 441.22637111
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1occc1)CC2)CCc1ccc(cc1)OC)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccco1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C24H31N3O5/c1-30-17-15-26-22(28)24(10-13-25(14-11-24)18-21-4-3-16-32-21)27(23(26)29)12-9-19-5-7-20(31-2)8-6-19/h3-8,16H,9-15,17-18H2,1-2H3
• InChIKey: CGIAJZLXKMGQBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(furan-2-ylmethyl)-3-(2-methoxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(furan-2-ylmethyl)-3-(2-methoxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2-furylmethyl)-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): -0.82322276
• LogD (pH = 7.4): 0.95056796
• Log P: 1.8452922
• 摩尔折射率: 120.2082 cm^3
• 极化性: 46.447094 Å^3
• 极化表面积: 75.46 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: 6
• 质子供体: 0
• Log P: 2.29
• LOG S: -2.5
• 极化表面积: 75.46 Å^2
• 可自由旋转的化学键: 7