8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-methyl-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 579807
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(n(nc1)C)C)CC2)C)Cc1cnccc1
• Canonical SMILES: O=C1N(Cc2cccnc2)C(=O)C2(N1C)CCN(CC2)Cc1cnn(c1C)C
• InChI: InChI=1S/C20H26N6O2/c1-15-17(12-22-24(15)3)14-25-9-6-20(7-10-25)18(27)26(19(28)23(20)2)13-16-5-4-8-21-11-16/h4-5,8,11-12H,6-7,9-10,13-14H2,1-3H3
• InChIKey: GDRHHUBNKQYVED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-methyl-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-methyl-3-(3-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): -2.7237096
• LogD (pH = 7.4): -0.88472605
• Log P: 0.11078013
• 摩尔折射率: 117.4518 cm^3
• 极化性: 40.271637 Å^3
• 极化表面积: 74.57 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: 6
• 质子供体: 0
• Log P: -0.57
• LOG S: -2.35
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 4