5-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propylimidazolidine-2,4-dione

• ChemBase编号: 492802
• 分子式: C27H39N5O2
• 平均质量: 465.63086
• 单一同位素质量: 465.31037551
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2[nH]c3c(c2)cccc3)CC1)CCC)CCC1N(CCC1)C
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCC1CCCN1C)C1CCN(CC1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C27H39N5O2/c1-3-13-27(25(33)32(26(34)29-27)17-12-23-8-6-14-30(23)2)21-10-15-31(16-11-21)19-22-18-20-7-4-5-9-24(20)28-22/h4-5,7,9,18,21,23,28H,3,6,8,10-17,19H2,1-2H3,(H,29,34)
• InChIKey: KRMAJSRADMGBPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propylimidazolidine-2,4-dione
• 别名: 5-[1-(1H-indol-2-ylmethyl)-4-piperidinyl]-3-[2-(1-methyl-2-pyrrolidinyl)ethyl]-5-propyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.876891
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7999403
• LogD (pH = 7.4): 0.5686478
• Log P: 3.1600807
• 摩尔折射率: 135.4678 cm^3
• 极化性: 53.813828 Å^3
• 极化表面积: 71.68 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: 2
• Log P: 3.34
• LOG S: -4.47
• 极化表面积: 71.68 Å^2
• 可自由旋转的化学键: 6