8-[1-(2-methoxyphenyl)propan-2-yl]-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 589283
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C(Cc1c(OC)cccc1)C)CC2)C)CCc1ccccc1
• Canonical SMILES: COc1ccccc1CC(N1CCC2(CC1)N(C)C(=O)N(C2=O)CCc1ccccc1)C
• InChI: InChI=1S/C26H33N3O3/c1-20(19-22-11-7-8-12-23(22)32-3)28-17-14-26(15-18-28)24(30)29(25(31)27(26)2)16-13-21-9-5-4-6-10-21/h4-12,20H,13-19H2,1-3H3
• InChIKey: IYXZZHQRBUXBDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-(2-methoxyphenyl)propan-2-yl]-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[1-(2-methoxyphenyl)propan-2-yl]-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[2-(2-methoxyphenyl)-1-methylethyl]-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.29699567
• LogD (pH = 7.4): 1.8499764
• Log P: 3.5372574
• 摩尔折射率: 125.9476 cm^3
• 极化性: 48.79016 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.46
• LOG S: -4.61
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6