3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propyl-5-{1-[2-(thiophen-2-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 841008
• 分子式: C24H36N4O3S
• 平均质量: 460.63264
• 单一同位素质量: 460.25081203
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2sccc2)CC1)CCC)CCC1N(CCC1)C
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCC1CCCN1C)C1CCN(CC1)C(=O)Cc1cccs1
• InChI: InChI=1S/C24H36N4O3S/c1-3-11-24(18-8-13-27(14-9-18)21(29)17-20-7-5-16-32-20)22(30)28(23(31)25-24)15-10-19-6-4-12-26(19)2/h5,7,16,18-19H,3-4,6,8-15,17H2,1-2H3,(H,25,31)
• InChIKey: HUMREEASPZCSKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.596293
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.801769
• LogD (pH = 7.4): 0.799064
• Log P: 2.39096
• 摩尔折射率: 125.7742 cm^3
• 极化性: 48.804317 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: 3.55
• LOG S: -4.37
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 6