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

• ChemBase编号: 417621
• 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)Cc1ncccc1)CCc1ccc(cc1)OC)CC(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccccn1)CC(C)C
• InChI: InChI=1S/C26H34N4O3/c1-20(2)18-29-24(31)26(12-16-28(17-13-26)19-22-6-4-5-14-27-22)30(25(29)32)15-11-21-7-9-23(33-3)10-8-21/h4-10,14,20H,11-13,15-19H2,1-3H3
• InChIKey: SSJVSIWKMVVLOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-8-(pyridin-2-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-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isobutyl-1-[2-(4-methoxyphenyl)ethyl]-8-(2-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): 1.0172149
• LogD (pH = 7.4): 2.6240637
• Log P: 2.9401238
• 摩尔折射率: 127.8389 cm^3
• 极化性: 49.805862 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: -3.72
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6