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

• ChemBase编号: 392106
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: C12(C(=O)N(Cc3c(c(OC)ccc3)OC)CCC2)CN(C(=O)CN(C)C)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1=O)CCN(C2)C(=O)CN(C)C
• InChI: InChI=1S/C21H31N3O4/c1-22(2)14-18(25)24-12-10-21(15-24)9-6-11-23(20(21)26)13-16-7-5-8-17(27-3)19(16)28-4/h5,7-8H,6,9-15H2,1-4H3
• InChIKey: BGVOKJUVMJOZBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-dimethoxyphenyl)methyl]-2-[2-(dimethylamino)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2,3-dimethoxyphenyl)methyl]-2-[2-(dimethylamino)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2,3-dimethoxybenzyl)-2-(N,N-dimethylglycyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3207603
• LogD (pH = 7.4): 0.31615147
• Log P: 0.6696019
• 摩尔折射率: 107.8402 cm^3
• 极化性: 41.80221 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 1.17
• LOG S: -3.04
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6