5-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-5-(2-methylpropyl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 500222
• 分子式: C27H34N4O2S
• 平均质量: 478.64946
• 单一同位素质量: 478.24024735
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2[nH]c3c(c2)cccc3)CC1)CC(C)C)CCc1sccc1
• Canonical SMILES: CC(CC1(NC(=O)N(C1=O)CCc1cccs1)C1CCN(CC1)Cc1cc2c([nH]1)cccc2)C
• InChI: InChI=1S/C27H34N4O2S/c1-19(2)17-27(25(32)31(26(33)29-27)14-11-23-7-5-15-34-23)21-9-12-30(13-10-21)18-22-16-20-6-3-4-8-24(20)28-22/h3-8,15-16,19,21,28H,9-14,17-18H2,1-2H3,(H,29,33)
• InChIKey: NXILICFVSBOQGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-5-(2-methylpropyl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-5-(2-methylpropyl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-[1-(1H-indol-2-ylmethyl)-4-piperidinyl]-5-isobutyl-3-[2-(2-thienyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.691803
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0616567
• LogD (pH = 7.4): 3.829373
• Log P: 4.8289466
• 摩尔折射率: 136.2886 cm^3
• 极化性: 53.883 Å^3
• 极化表面积: 68.44 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: 3
• 质子供体: 2
• Log P: 4.85
• LOG S: -6.61
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 7