3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-{1-[2-(methylsulfanyl)acetyl]piperidin-4-yl}-5-propylimidazolidine-2,4-dione

• ChemBase编号: 362071
• 分子式: C21H36N4O3S
• 平均质量: 424.60054
• 单一同位素质量: 424.25081203
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CSC)CC1)CCC)CCC1N(CCC1)C
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCC1CCCN1C)C1CCN(CC1)C(=O)CSC
• InChI: InChI=1S/C21H36N4O3S/c1-4-10-21(16-7-12-24(13-8-16)18(26)15-29-3)19(27)25(20(28)22-21)14-9-17-6-5-11-23(17)2/h16-17H,4-15H2,1-3H3,(H,22,28)
• InChIKey: GKUWQUWXQIFHKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-{1-[2-(methylsulfanyl)acetyl]piperidin-4-yl}-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-{1-[2-(methylsulfanyl)acetyl]piperidin-4-yl}-5-propylimidazolidine-2,4-dione
• 别名: 3-[2-(1-methyl-2-pyrrolidinyl)ethyl]-5-{1-[(methylthio)acetyl]-4-piperidinyl}-5-propyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.792073
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9354166
• LogD (pH = 7.4): -0.33457124
• Log P: 1.2573135
• 摩尔折射率: 116.6426 cm^3
• 极化性: 45.458836 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -3.31
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5