ethyl 4-{2,7-diazaspiro[4.5]decan-7-ylmethyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 639283
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1CC2(CNCC2)CCC1
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN1CCCC2(C1)CNCC2
• InChI: InChI=1S/C15H24N4O2/c1-2-21-14(20)13-12(8-17-18-13)9-19-7-3-4-15(11-19)5-6-16-10-15/h8,16H,2-7,9-11H2,1H3,(H,17,18)
• InChIKey: HVDHXQDIPJICGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{2,7-diazaspiro[4.5]decan-7-ylmethyl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-{2,7-diazaspiro[4.5]decan-7-ylmethyl}-1H-pyrazole-3-carboxylate
• 别名: ethyl 4-(2,7-diazaspiro[4.5]dec-7-ylmethyl)-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.94251
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.979896
• LogD (pH = 7.4): -2.2249098
• Log P: -0.50286573
• 摩尔折射率: 82.1769 cm^3
• 极化性: 31.5864 Å^3
• 极化表面积: 70.25 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: 5
• 质子供体: 2
• Log P: 0.52
• LOG S: -0.77
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5