1-{1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}propane-1,2-dione

• ChemBase编号: 762595
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: C1(=O)N(C2(CC1c1ccccc1)CCN(C(=O)C(=O)C)CC2)C
• Canonical SMILES: O=C1C(CC2(N1C)CCN(CC2)C(=O)C(=O)C)c1ccccc1
• InChI: InChI=1S/C18H22N2O3/c1-13(21)16(22)20-10-8-18(9-11-20)12-15(17(23)19(18)2)14-6-4-3-5-7-14/h3-7,15H,8-12H2,1-2H3
• InChIKey: SGEDZTFDEJFPLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}propane-1,2-dione
• IUPAC传统名: 1-{1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}propane-1,2-dione
• 别名: 1-methyl-3-phenyl-8-pyruvoyl-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 0.7875458
• LogD (pH = 7.4): 0.78754586
• Log P: 0.78754586
• 摩尔折射率: 86.782 cm^3
• 极化性: 33.467 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 18.757605
• 质子受体: 3

Provided by Chembridge

• 质子供体: 0
• Log P: 0.17
• LOG S: -2.95
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3