2-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}-N-[1-(4-propylphenyl)ethyl]acetamide

• ChemBase编号: 669833
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C1(=O)N(CC2(O1)CCN(CC(=O)NC(c1ccc(cc1)CCC)C)CC2)C
• Canonical SMILES: CCCc1ccc(cc1)C(NC(=O)CN1CCC2(CC1)OC(=O)N(C2)C)C
• InChI: InChI=1S/C21H31N3O3/c1-4-5-17-6-8-18(9-7-17)16(2)22-19(25)14-24-12-10-21(11-13-24)15-23(3)20(26)27-21/h6-9,16H,4-5,10-15H2,1-3H3,(H,22,25)
• InChIKey: LNWPALZIPPFWMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}-N-[1-(4-propylphenyl)ethyl]acetamide
• IUPAC传统名: 2-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}-N-[1-(4-propylphenyl)ethyl]acetamide
• 别名: 2-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)-N-[1-(4-propylphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.526761
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5489943
• LogD (pH = 7.4): 2.0401824
• Log P: 2.2537284
• 摩尔折射率: 105.3327 cm^3
• 极化性: 41.05074 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 3.34
• LOG S: -4.78
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6