N-[(4-methoxyphenyl)methyl]-2-{8-methyl-3-oxo-2,8-diazaspiro[4.5]decan-2-yl}-N-propylacetamide

• ChemBase编号: 389343
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(C(=O)CC2(C1)CCN(CC2)C)CC(=O)N(Cc1ccc(cc1)OC)CCC
• Canonical SMILES: CCCN(C(=O)CN1CC2(CC1=O)CCN(CC2)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C22H33N3O3/c1-4-11-24(15-18-5-7-19(28-3)8-6-18)21(27)16-25-17-22(14-20(25)26)9-12-23(2)13-10-22/h5-8H,4,9-17H2,1-3H3
• InChIKey: XAHCOEHCISPFPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-2-{8-methyl-3-oxo-2,8-diazaspiro[4.5]decan-2-yl}-N-propylacetamide
• IUPAC传统名: N-[(4-methoxyphenyl)methyl]-2-{8-methyl-3-oxo-2,8-diazaspiro[4.5]decan-2-yl}-N-propylacetamide
• 别名: N-(4-methoxybenzyl)-2-(8-methyl-3-oxo-2,8-diazaspiro[4.5]dec-2-yl)-N-propylacetamide

理论计算性质

JChem

• Acid pKa: 19.431223
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9557027
• LogD (pH = 7.4): -0.32055882
• Log P: 1.1946691
• 摩尔折射率: 110.5978 cm^3
• 极化性: 42.952457 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -4.01
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7