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

• ChemBase编号: 313938
• 分子式: C25H30N4O5S
• 平均质量: 498.5945
• 单一同位素质量: 498.19369108
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(nccc2)SC)CC1)C)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1C(=O)NC(C1=O)(C)C1CCN(CC1)C(=O)c1cccnc1SC
• InChI: InChI=1S/C25H30N4O5S/c1-25(17-10-13-28(14-11-17)22(30)18-8-6-12-26-21(18)35-4)23(31)29(24(32)27-25)15-16-7-5-9-19(33-2)20(16)34-3/h5-9,12,17H,10-11,13-15H2,1-4H3,(H,27,32)
• InChIKey: SRDQMDGIQDLSMQ-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)pyridine-3-carbonyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 3-[(2,3-dimethoxyphenyl)methyl]-5-methyl-5-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 3-(2,3-dimethoxybenzyl)-5-methyl-5-(1-{[2-(methylthio)-3-pyridinyl]carbonyl}-4-piperidinyl)-2,4-imidazolidinedione

理论计算性质

JChem

• 极化性: 51.224598 Å^3
• 极化表面积: 101.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 10.915107
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4005086
• LogD (pH = 7.4): 2.4006517
• Log P: 2.4007862
• 摩尔折射率: 134.0667 cm^3

Provided by Chembridge

• 极化表面积: 101.07 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: 1.92
• LOG S: -6.18