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

• ChemBase编号: 516571
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C)CC(C)C)Cc1ncccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)C)Cc1ccccn1)C
• InChI: InChI=1S/C18H26N4O2/c1-14(2)12-22-17(24)21(13-15-6-4-5-9-19-15)16(23)18(22)7-10-20(3)11-8-18/h4-6,9,14H,7-8,10-13H2,1-3H3
• InChIKey: JXYHNEIVPOAMEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-methyl-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-8-methyl-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): -1.9278592
• LogD (pH = 7.4): -0.19381873
• Log P: 1.0846606
• 摩尔折射率: 92.0081 cm^3
• 极化性: 35.85812 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.6
• LOG S: -1.78
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3