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

• ChemBase编号: 591043
• 分子式: C20H28N2O4S
• 平均质量: 392.51232
• 单一同位素质量: 392.17697839
• SMILES: C12(C(=O)N(Cc3c(c(OC)ccc3)OC)CCC2)CN(C(=O)CSC)CC1
• Canonical SMILES: CSCC(=O)N1CCC2(C1)CCCN(C2=O)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C20H28N2O4S/c1-25-16-7-4-6-15(18(16)26-2)12-21-10-5-8-20(19(21)24)9-11-22(14-20)17(23)13-27-3/h4,6-7H,5,8-14H2,1-3H3
• InChIKey: JVSBBPXAEXMUIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3916779
• LogD (pH = 7.4): 1.3916781
• Log P: 1.3916781
• 摩尔折射率: 106.8914 cm^3
• 极化性: 41.503197 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 1.33
• LOG S: -2.59
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3