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

• ChemBase编号: 636419
• 分子式: C28H33N3O5
• 平均质量: 491.57872
• 单一同位素质量: 491.24202117
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1oc3c(c1)cccc3)CC2)CCc1ccc(cc1)OC)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(o1)cccc2)CCc1ccc(cc1)OC
• InChI: InChI=1S/C28H33N3O5/c1-34-18-17-30-26(32)28(31(27(30)33)14-11-21-7-9-23(35-2)10-8-21)12-15-29(16-13-28)20-24-19-22-5-3-4-6-25(22)36-24/h3-10,19H,11-18,20H2,1-2H3
• InChIKey: FYPUUNNGJROXKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-benzofuran-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-(1-benzofuran-2-ylmethyl)-3-(2-methoxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1-benzofuran-2-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): -0.19959313
• LogD (pH = 7.4): 1.488113
• Log P: 2.86417
• 摩尔折射率: 136.5359 cm^3
• 极化性: 53.93071 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: 3.68
• LOG S: -4.27
• 极化表面积: 75.46 Å^2
• 可自由旋转的化学键: 7