methyl 3-[4-({1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl}methyl)-1H-pyrazol-1-yl]propanoate

• ChemBase编号: 627568
• 分子式: C17H25N5O4
• 平均质量: 363.4115
• 单一同位素质量: 363.19065431
• SMILES: N1C(=O)N(C2(C1=O)CCN(Cc1cn(nc1)CCC(=O)OC)CC2)CC
• Canonical SMILES: CCN1C(=O)NC(=O)C21CCN(CC2)Cc1cnn(c1)CCC(=O)OC
• InChI: InChI=1S/C17H25N5O4/c1-3-22-16(25)19-15(24)17(22)5-8-20(9-6-17)11-13-10-18-21(12-13)7-4-14(23)26-2/h10,12H,3-9,11H2,1-2H3,(H,19,24,25)
• InChIKey: WUQKOMVBZYNORD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[4-({1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl}methyl)-1H-pyrazol-1-yl]propanoate
• IUPAC传统名: methyl 3-[4-({1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl}methyl)pyrazol-1-yl]propanoate
• 别名: methyl 3-{4-[(1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-8-yl)methyl]-1H-pyrazol-1-yl}propanoate

理论计算性质

JChem

• Acid pKa: 10.460938
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.121764
• LogD (pH = 7.4): -1.3537238
• Log P: -0.6015599
• 摩尔折射率: 105.2514 cm^3
• 极化性: 36.26065 Å^3
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.07
• LOG S: -3.1
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 7