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

• ChemBase编号: 676906
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(n(nc1)C)C)CC2)CC)C
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cnn(c1C)C)C
• InChI: InChI=1S/C16H25N5O2/c1-5-21-15(23)18(3)14(22)16(21)6-8-20(9-7-16)11-13-10-17-19(4)12(13)2/h10H,5-9,11H2,1-4H3
• InChIKey: PWDBWMWXOAZZQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-ethyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(1,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-ethyl-3-methyl-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): -2.7692778
• LogD (pH = 7.4): -0.9982774
• Log P: -0.039212607
• 摩尔折射率: 99.7447 cm^3
• 极化性: 33.431145 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.31
• LOG S: -1.95
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 2