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

• ChemBase编号: 401385
• 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(Cc1cn(nc1)C)CC2)CC)Cc1ncccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cnn(c1)C)Cc1ccccn1
• InChI: InChI=1S/C20H26N6O2/c1-3-26-19(28)25(15-17-6-4-5-9-21-17)18(27)20(26)7-10-24(11-8-20)14-16-12-22-23(2)13-16/h4-6,9,12-13H,3,7-8,10-11,14-15H2,1-2H3
• InChIKey: RCMWWWWPBAWWIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-[(1-methylpyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-[(1-methyl-1H-pyrazol-4-yl)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: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1907368
• LogD (pH = 7.4): -0.40428758
• Log P: 0.34949866
• 摩尔折射率: 116.5285 cm^3
• 极化性: 40.349606 Å^3
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.26
• LOG S: -2.42
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 4