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

• ChemBase编号: 569993
• 分子式: C19H32N6O2
• 平均质量: 376.49638
• 单一同位素质量: 376.25867429
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(nn(c1)C)C)CC2)CC)CCN(C)C
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(nc1C)C)CCN(C)C
• InChI: InChI=1S/C19H32N6O2/c1-6-25-18(27)24(12-11-21(3)4)17(26)19(25)7-9-23(10-8-19)14-16-13-22(5)20-15(16)2/h13H,6-12,14H2,1-5H3
• InChIKey: QGDXWOPGWUTMEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-[2-(dimethylamino)ethyl]-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-8-[(1,3-dimethylpyrazol-4-yl)methyl]-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-ethyl-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): -5.6875315
• LogD (pH = 7.4): -2.1677034
• Log P: -0.088759236
• 摩尔折射率: 117.2056 cm^3
• 极化性: 40.466717 Å^3
• 极化表面积: 64.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.29
• LOG S: -1.03
• 极化表面积: 64.92 Å^2
• 可自由旋转的化学键: 4