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

• ChemBase编号: 736919
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: N1(CC(CC2(C1)CCN(CC(=O)NC)CC2)c1ccccc1)CC
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)CC(=O)NC)c1ccccc1
• InChI: InChI=1S/C20H31N3O/c1-3-22-14-18(17-7-5-4-6-8-17)13-20(16-22)9-11-23(12-10-20)15-19(24)21-2/h4-8,18H,3,9-16H2,1-2H3,(H,21,24)
• InChIKey: YDZUQRMWCGIAHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.796789
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.685703
• LogD (pH = 7.4): -1.0459034
• Log P: 1.7769145
• 摩尔折射率: 99.6434 cm^3
• 极化性: 38.85323 Å^3
• 极化表面积: 35.58 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: 3.07
• LOG S: -4.22
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4