3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]propan-1-one

• ChemBase编号: 714310
• 分子式: C21H36N4O
• 平均质量: 360.53674
• 单一同位素质量: 360.28891179
• SMILES: n1[nH]c(c(c1CCC(=O)N1CC2(CN(CC(C)(C)C)CCC2)CC1)C)C
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CC(C)(C)C)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C21H36N4O/c1-16-17(2)22-23-18(16)7-8-19(26)25-12-10-21(15-25)9-6-11-24(14-21)13-20(3,4)5/h6-15H2,1-5H3,(H,22,23)
• InChIKey: DPVVSZNUISLCJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]propan-1-one
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]propan-1-one
• 别名: 7-(2,2-dimethylpropyl)-2-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 15.737236
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.65118796
• LogD (pH = 7.4): 0.55514
• Log P: 2.7571414
• 摩尔折射率: 107.9606 cm^3
• 极化性: 41.404736 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.8
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5