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

• ChemBase编号: 686070
• 分子式: C14H20ClN5O2
• 平均质量: 325.7939
• 单一同位素质量: 325.13055259
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(c(n[nH]1)C)Cl)CC2)C)C
• Canonical SMILES: O=C1N(C)C(=O)C2(N1C)CCN(CC2)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C14H20ClN5O2/c1-9-11(15)10(17-16-9)8-20-6-4-14(5-7-20)12(21)18(2)13(22)19(14)3/h4-8H2,1-3H3,(H,16,17)
• InChIKey: JBDCDUOTDYXVPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 13.743356
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5172921
• LogD (pH = 7.4): -0.19352695
• Log P: -0.06384198
• 摩尔折射率: 83.9042 cm^3
• 极化性: 31.800625 Å^3
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.45
• LOG S: -1.96
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 2