N-[(3-ethoxyphenyl)methyl]-N-methyl-2-{8-methyl-3-oxo-2,8-diazaspiro[4.5]decan-2-yl}acetamide

• ChemBase编号: 849062
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)CC2(C1)CCN(CC2)C)CC(=O)N(Cc1cc(OCC)ccc1)C
• Canonical SMILES: CCOc1cccc(c1)CN(C(=O)CN1CC2(CC1=O)CCN(CC2)C)C
• InChI: InChI=1S/C21H31N3O3/c1-4-27-18-7-5-6-17(12-18)14-23(3)20(26)15-24-16-21(13-19(24)25)8-10-22(2)11-9-21/h5-7,12H,4,8-11,13-16H2,1-3H3
• InChIKey: AQUWZZTUCLJVKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethoxyphenyl)methyl]-N-methyl-2-{8-methyl-3-oxo-2,8-diazaspiro[4.5]decan-2-yl}acetamide
• IUPAC传统名: N-[(3-ethoxyphenyl)methyl]-N-methyl-2-{8-methyl-3-oxo-2,8-diazaspiro[4.5]decan-2-yl}acetamide
• 别名: N-(3-ethoxybenzyl)-N-methyl-2-(8-methyl-3-oxo-2,8-diazaspiro[4.5]dec-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.465046
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.478225
• LogD (pH = 7.4): -0.84308124
• Log P: 0.6721468
• 摩尔折射率: 106.0738 cm^3
• 极化性: 41.111923 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.45
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6