2-methylpropyl 2-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate

• ChemBase编号: 724053
• 分子式: C13H21N3O3
• 平均质量: 267.32414
• 单一同位素质量: 267.15829155
• SMILES: C12(N=C(NC1=O)C)CCN(C(=O)OCC(C)C)CC2
• Canonical SMILES: CC(COC(=O)N1CCC2(CC1)N=C(NC2=O)C)C
• InChI: InChI=1S/C13H21N3O3/c1-9(2)8-19-12(18)16-6-4-13(5-7-16)11(17)14-10(3)15-13/h9H,4-8H2,1-3H3,(H,14,15,17)
• InChIKey: GTSMSCYTCPLWPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methylpropyl 2-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
• IUPAC传统名: 2-methylpropyl 2-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
• 别名: isobutyl 2-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate

理论计算性质

JChem

• Acid pKa: 13.248343
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.22617479
• LogD (pH = 7.4): 0.24123253
• Log P: 0.24142851
• 摩尔折射率: 69.5564 cm^3
• 极化性: 27.112848 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.8
• LOG S: -1.78
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 3