N-ethyl-N-methyl-2-{3-oxo-2-[(2E)-3-phenylprop-2-en-1-yl]-2,8-diazaspiro[4.5]decan-8-yl}acetamide

• ChemBase编号: 655099
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(=O)CC2(C1)CCN(CC(=O)N(CC)C)CC2)C/C=C/c1ccccc1
• Canonical SMILES: CCN(C(=O)CN1CCC2(CC1)CC(=O)N(C2)C/C=C/c1ccccc1)C
• InChI: InChI=1S/C22H31N3O2/c1-3-23(2)21(27)17-24-14-11-22(12-15-24)16-20(26)25(18-22)13-7-10-19-8-5-4-6-9-19/h4-10H,3,11-18H2,1-2H3/b10-7+
• InChIKey: UEGUBEGYAUUKLA-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-methyl-2-{3-oxo-2-[(2E)-3-phenylprop-2-en-1-yl]-2,8-diazaspiro[4.5]decan-8-yl}acetamide
• IUPAC传统名: N-ethyl-N-methyl-2-{3-oxo-2-[(2E)-3-phenylprop-2-en-1-yl]-2,8-diazaspiro[4.5]decan-8-yl}acetamide
• 别名: N-ethyl-N-methyl-2-{3-oxo-2-[(2E)-3-phenyl-2-propen-1-yl]-2,8-diazaspiro[4.5]dec-8-yl}acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.81395036
• LogD (pH = 7.4): 0.9111772
• Log P: 1.4397337
• 摩尔折射率: 109.9292 cm^3
• 极化性: 42.11424 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.93
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6