3-[(2,3-dimethoxyphenyl)methyl]-5-methyl-5-{1-[2-(methylsulfanyl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 338616
• 分子式: C21H29N3O5S
• 平均质量: 435.53706
• 单一同位素质量: 435.18279204
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CSC)CC1)C)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: CSCC(=O)N1CCC(CC1)C1(C)NC(=O)N(C1=O)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C21H29N3O5S/c1-21(15-8-10-23(11-9-15)17(25)13-30-4)19(26)24(20(27)22-21)12-14-6-5-7-16(28-2)18(14)29-3/h5-7,15H,8-13H2,1-4H3,(H,22,27)
• InChIKey: ZFEGOUATNIAADP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,3-dimethoxyphenyl)methyl]-5-methyl-5-{1-[2-(methylsulfanyl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 3-[(2,3-dimethoxyphenyl)methyl]-5-methyl-5-{1-[2-(methylsulfanyl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 3-(2,3-dimethoxybenzyl)-5-methyl-5-{1-[(methylthio)acetyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.354356
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1551836
• LogD (pH = 7.4): 1.1551365
• Log P: 1.1551841
• 摩尔折射率: 114.9609 cm^3
• 极化性: 44.593414 Å^3
• 极化表面积: 88.18 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: 5
• 质子供体: 1
• Log P: 1.08
• LOG S: -4.35
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 4