2-{2-ethyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-N-methylacetamide

• ChemBase编号: 701865
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(CC(=O)NC)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)CC(=O)NC)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C20H29N3O2/c1-3-23-15-20(9-11-22(12-10-20)14-18(24)21-2)13-17(19(23)25)16-7-5-4-6-8-16/h4-8,17H,3,9-15H2,1-2H3,(H,21,24)
• InChIKey: ZEVPDMZHBKZZPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-ethyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-N-methylacetamide
• IUPAC传统名: 2-{2-ethyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-N-methylacetamide
• 别名: 2-(2-ethyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.556852
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1175643
• LogD (pH = 7.4): 0.568556
• Log P: 1.0030278
• 摩尔折射率: 99.3718 cm^3
• 极化性: 38.593185 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.46
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4