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

• ChemBase编号: 480782
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccncc1)CCc1ccc(cc1)OC)CC(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccncc1)CC(C)C
• InChI: InChI=1S/C26H34N4O3/c1-20(2)18-29-24(31)26(11-16-28(17-12-26)19-22-8-13-27-14-9-22)30(25(29)32)15-10-21-4-6-23(33-3)7-5-21/h4-9,13-14,20H,10-12,15-19H2,1-3H3
• InChIKey: BFEGXPMOTMSRNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isobutyl-1-[2-(4-methoxyphenyl)ethyl]-8-(4-pyridinylmethyl)-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): 0.15042956
• LogD (pH = 7.4): 1.9254051
• Log P: 2.8586519
• 摩尔折射率: 128.3611 cm^3
• 极化性: 49.80477 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.49
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6