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

• ChemBase编号: 544448
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(n(nc1)C)C)CC2)C)C(C)C
• Canonical SMILES: CC(N1C(=O)N(C2(C1=O)CCN(CC2)Cc1cnn(c1C)C)C)C
• InChI: InChI=1S/C17H27N5O2/c1-12(2)22-15(23)17(19(4)16(22)24)6-8-21(9-7-17)11-14-10-18-20(5)13(14)3/h10,12H,6-9,11H2,1-5H3
• InChIKey: KXAFZQYCTMMTJU-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-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(1,5-dimethylpyrazol-4-yl)methyl]-3-isopropyl-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-isopropyl-1-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): -2.385395
• LogD (pH = 7.4): -0.6171425
• Log P: 0.37736243
• 摩尔折射率: 104.1635 cm^3
• 极化性: 35.266182 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: -0.001
• LOG S: -2.85
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 2