methyl 4-({3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl}methyl)-1H-pyrazole-3-carboxylate

• ChemBase编号: 766601
• 分子式: C13H18N4O4
• 平均质量: 294.30642
• 单一同位素质量: 294.13280508
• SMILES: c1(c(n[nH]c1)C(=O)OC)CN1CC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: COC(=O)c1n[nH]cc1CN1CCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C13H18N4O4/c1-16-7-13(21-12(16)19)3-4-17(8-13)6-9-5-14-15-10(9)11(18)20-2/h5H,3-4,6-8H2,1-2H3,(H,14,15)
• InChIKey: JKQODDMDNDQSME-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[4.4]nonan-7-yl}methyl)-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 4-({3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl}methyl)-1H-pyrazole-3-carboxylate
• 别名: methyl 4-[(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]non-7-yl)methyl]-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.970779
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3152835
• LogD (pH = 7.4): -0.118861966
• Log P: -0.026570503
• 摩尔折射率: 74.3425 cm^3
• 极化性: 28.390865 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: -0.63
• LOG S: -1.11
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 4