2-butyl-8-[(2,3-dimethoxyphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 356333
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1c(c(OC)ccc1)OC)CCC2)CCCC
• Canonical SMILES: CCCCN1CC2(CCCN(C2)Cc2cccc(c2OC)OC)CCC1=O
• InChI: InChI=1S/C22H34N2O3/c1-4-5-14-24-17-22(12-10-20(24)25)11-7-13-23(16-22)15-18-8-6-9-19(26-2)21(18)27-3/h6,8-9H,4-5,7,10-17H2,1-3H3
• InChIKey: BGNIRXBHPYFJFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-8-[(2,3-dimethoxyphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-butyl-8-[(2,3-dimethoxyphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-butyl-8-(2,3-dimethoxybenzyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.33858216
• LogD (pH = 7.4): 2.1126597
• Log P: 2.96365
• 摩尔折射率: 108.4088 cm^3
• 极化性: 42.42034 Å^3
• 极化表面积: 42.01 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: 3.41
• LOG S: -4.84
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7