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

• ChemBase编号: 575370
• 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)Cc2cscc2)CC1)CCC)CCC1N(CCC1)C
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCC1CCCN1C)C1CCN(CC1)C(=O)Cc1cscc1
• InChI: InChI=1S/C24H36N4O3S/c1-3-10-24(19-6-12-27(13-7-19)21(29)16-18-9-15-32-17-18)22(30)28(23(31)25-24)14-8-20-5-4-11-26(20)2/h9,15,17,19-20H,3-8,10-14,16H2,1-2H3,(H,25,31)
• InChIKey: GHDZMOMKHOYABL-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-3-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-3-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 3-[2-(1-methyl-2-pyrrolidinyl)ethyl]-5-propyl-5-[1-(3-thienylacetyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.641475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.93420875
• LogD (pH = 7.4): 0.6666279
• Log P: 2.2585206
• 摩尔折射率: 125.9901 cm^3
• 极化性: 48.802216 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: -4.34
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 6