methyl 4-({3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}methyl)-1H-pyrazole-3-carboxylate

• ChemBase编号: 626741
• 分子式: C14H20N4O4
• 平均质量: 308.333
• 单一同位素质量: 308.14845514
• SMILES: c1(c(n[nH]c1)C(=O)OC)CN1CC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: COC(=O)c1n[nH]cc1CN1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C14H20N4O4/c1-17-8-14(22-13(17)20)4-3-5-18(9-14)7-10-6-15-16-11(10)12(19)21-2/h6H,3-5,7-9H2,1-2H3,(H,15,16)
• InChIKey: SVGGUWZLZXRDKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.970772
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7865376
• LogD (pH = 7.4): 0.40076125
• Log P: 0.49079216
• 摩尔折射率: 78.9871 cm^3
• 极化性: 30.215805 Å^3
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.24
• LOG S: -1.55
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 4