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

• ChemBase编号: 488222
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(C)C)CCc1ccccc1)Cc1ncccc1
• Canonical SMILES: CC(CN1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)Cc1ccccn1)C
• InChI: InChI=1S/C25H32N4O2/c1-20(2)18-27-16-12-25(13-17-27)23(30)28(19-22-10-6-7-14-26-22)24(31)29(25)15-11-21-8-4-3-5-9-21/h3-10,14,20H,11-13,15-19H2,1-2H3
• InChIKey: AXPJOTRJHVACNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-methylpropyl)-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2-methylpropyl)-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-isobutyl-1-(2-phenylethyl)-3-(2-pyridinylmethyl)-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): -0.3060034
• LogD (pH = 7.4): 0.9911045
• Log P: 3.097795
• 摩尔折射率: 121.3757 cm^3
• 极化性: 47.290276 Å^3
• 极化表面积: 56.75 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: 2.86
• LOG S: -4.27
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6