2-{3-oxo-9-[(2,4,5-trimethylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl}acetamide

• ChemBase编号: 433955
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(c(cc1C)C)C)CC2)CC(=O)N
• Canonical SMILES: NC(=O)CN1CC2(CCN(CC2)Cc2cc(C)c(cc2C)C)CCC1=O
• InChI: InChI=1S/C21H31N3O2/c1-15-10-17(3)18(11-16(15)2)12-23-8-6-21(7-9-23)5-4-20(26)24(14-21)13-19(22)25/h10-11H,4-9,12-14H2,1-3H3,(H2,22,25)
• InChIKey: WPXMHPYBDVZXJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-oxo-9-[(2,4,5-trimethylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl}acetamide
• IUPAC传统名: 2-{3-oxo-9-[(2,4,5-trimethylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl}acetamide
• 别名: 2-[3-oxo-9-(2,4,5-trimethylbenzyl)-2,9-diazaspiro[5.5]undec-2-yl]acetamide

理论计算性质

JChem

• Acid pKa: 16.147476
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.357102
• LogD (pH = 7.4): -0.022445189
• Log P: 2.010491
• 摩尔折射率: 104.7932 cm^3
• 极化性: 40.20194 Å^3
• 极化表面积: 66.64 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: 2.18
• LOG S: -3.67
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4