7-[(2,3-dimethoxyphenyl)methyl]-2-(pyrazine-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 737883
• 分子式: C22H26N4O4
• 平均质量: 410.46624
• 单一同位素质量: 410.19540533
• SMILES: C12(C(=O)N(Cc3c(c(OC)ccc3)OC)CCC2)CN(C(=O)c2nccnc2)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1=O)CCN(C2)C(=O)c1cnccn1
• InChI: InChI=1S/C22H26N4O4/c1-29-18-6-3-5-16(19(18)30-2)14-25-11-4-7-22(21(25)28)8-12-26(15-22)20(27)17-13-23-9-10-24-17/h3,5-6,9-10,13H,4,7-8,11-12,14-15H2,1-2H3
• InChIKey: VGJIJXXKAGODPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-dimethoxyphenyl)methyl]-2-(pyrazine-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2,3-dimethoxyphenyl)methyl]-2-(pyrazine-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2,3-dimethoxybenzyl)-2-(2-pyrazinylcarbonyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5827829
• LogD (pH = 7.4): 0.58278334
• Log P: 0.58278334
• 摩尔折射率: 110.3959 cm^3
• 极化性: 42.36957 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.33
• LOG S: -3.78
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 5