methyl 8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 518054
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(Cc1c(nn(c1)C)C)CC2
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1cn(nc1C)C)C(=O)OC
• InChI: InChI=1S/C19H28N4O4/c1-5-10-27-23-17(24)11-16(18(25)26-4)19(23)6-8-22(9-7-19)13-15-12-21(3)20-14(15)2/h5,12,16H,1,6-11,13H2,2-4H3
• InChIKey: GOTZHLORDNIPCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-[(1,3-dimethylpyrazol-4-yl)methyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(allyloxy)-8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.858414
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1339762
• LogD (pH = 7.4): -0.37594265
• Log P: 0.28524372
• 摩尔折射率: 111.9707 cm^3
• 极化性: 38.977234 Å^3
• 极化表面积: 76.9 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: 0
• Log P: 0.41
• LOG S: -2.29
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7