2-{4-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl}-2-oxo-N-phenylacetamide

• ChemBase编号: 359447
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: C(=O)(C(=O)N1CCC2(OCC(=O)N(C2)C)CC1)Nc1ccccc1
• Canonical SMILES: CN1CC2(CCN(CC2)C(=O)C(=O)Nc2ccccc2)OCC1=O
• InChI: InChI=1S/C17H21N3O4/c1-19-12-17(24-11-14(19)21)7-9-20(10-8-17)16(23)15(22)18-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3,(H,18,22)
• InChIKey: GKTRLEGDUIDFKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl}-2-oxo-N-phenylacetamide
• IUPAC传统名: 2-{4-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl}-2-oxo-N-phenylacetamide
• 别名: 2-(4-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undec-9-yl)-2-oxo-N-phenylacetamide

理论计算性质

JChem

• Acid pKa: 11.2650175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.35721818
• LogD (pH = 7.4): -0.35727376
• Log P: -0.35721746
• 摩尔折射率: 88.4278 cm^3
• 极化性: 33.491745 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.11
• LOG S: -2.83
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2